cMOF Evidence Base
Diffraction Structure — In Situ Oxidation of Pyridyl-Dihydrobenzoimidazoquinazoline and the Synthesis of a Highly Luminescent Cd(II) Coordination Polymer: A Promising Candidate for Mutagenic Nitroaromatic Detection and Device Fabrication

Measurement evidence

Diffraction Structure

In Situ Oxidation of Pyridyl-Dihydrobenzoimidazoquinazoline and the Synthesis of a Highly Luminescent Cd(II) Coordination Polymer: A Promising Candidate for Mutagenic Nitroaromatic Detection and Device Fabrication · Bairy G., Das P., Dutta B. et al. · Inorganic Chemistry · 2023 · 12773-12782

2 measurement groups · 19 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

PXRD and TGA

X-ray diffraction and scatteringThermogravimetric analysis

As-synthesised bulk compound 1 · Powder

PXRD at room temperature; TGA from 30 to 800 degree C in N2 at 10 degree C/min; additional PXRD after pH=4 immersion, TNP immersion, and 50 degree C heating.

Temperature
298
Atmosphere
N2 for TGA
Context
pristine
Measurement source
p003 / SI page 3 · Materials and general methods · Figures S10-S11
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
mass loss near 50 degree Cnear about 3% at 50 degree C—near aboutText
Approximate		p004 / journal page 12776 · PXRD and TGA Experiment · Figure S11
PXRD phase matchas-synthesised PXRD in perfect agreement with simulated pattern——Text
Qualitative		p004 / journal page 12776 · PXRD and TGA Experiment · Figure S10
thermostability limitup to 269 degree C542.15 K—Text
Rounded Reported		p004 / journal page 12776 · PXRD and TGA Experiment · Figure S11

Single-crystal X-ray diffraction (SC-XRD), Bruker APEX-II diffractometer, Mo Kalpha radiation, CCD detector; SADABS, SAINT, SHELXL, Apex III, Olex2, SHELXT

X-ray diffraction and scattering

Block-like yellow crystals of compound 1 · Single Crystal

Crystal removed from mother liquor, covered with paratone oil, mounted on MiteGen loop; hkl range -10 <= h <= 10, -11 <= k <= 11, -35 <= l <= 35.

Context
pristine
Measurement source
p003 / journal page 12775 · Single-Crystal X-ray Diffraction · Figure 1; Tables S1-S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
unit cell a8.5518(4) A—(4)SI Table
Exact Reported		p010 / SI page 10 · Table S1 · Table S1
unit cell b9.2086(4) A—(4)SI Table
Exact Reported		p010 / SI page 10 · Table S1 · Table S1
unit cell c29.4874(13) A—(13)SI Table
Exact Reported		p010 / SI page 10 · Table S1 · Table S1
Cd01-N4 bond length2.352(4) A—(4)SI Table
Exact Reported		p011 / SI page 11 · Table S2 · Table S2
Cd01-N5 bond length2.333(4) A—(4)SI Table
Exact Reported		p011 / SI page 11 · Table S2 · Table S2
Cd-O selected bond length range2.320(4)-2.453(4) A——SI Table
Range		p011 / SI page 11 · Table S2 · Table S2
unit cell volume2124.27(17) A3—(17)SI Table
Exact Reported		p010 / SI page 10 · Table S1 · Table S1
crystal systemTriclinic——SI Table
Exact Reported		p010 / SI page 10 · Table S1 · Table S1
calculated crystal density1.334 g/cm3——SI Table
Exact Reported		p011 / SI page 11 · Table S1 · Table S1
H00S...N1 H-bond distance2.519 A——Text
Exact Reported		p004 / journal page 12776 · Structure of compound 1 · Figure 2
N4-Cd01-N5 angle179.65(15) degree—(15)SI Table
Exact Reported		p011 / SI page 11 · Table S2 · Table S2
pi-pi interaction distance3.694 A——Text
Exact Reported		p004 / journal page 12776 · Structure of compound 1 · Figure 2
R1 for I > 2sigma(I)R1 = 0.0695——SI Table
Exact Reported		p011 / SI page 11 · Table S1 · Table S1
space groupP-1——SI Table
Exact Reported		p010 / SI page 10 · Table S1 · Table S1
wR2 for I > 2sigma(I)wR2 = 0.1920——SI Table
Exact Reported		p011 / SI page 11 · Table S1 · Table S1
compound 1 isolated yield98 mg, yield 57.6%——Text
Exact Reported		p003 / journal page 12775 · Synthesis of compound 1