Information card for entry 1501474

Structure parameters

• Formula: C46 H38 Cd Cl N5 O8
• Calculated formula: C46 H38 Cd Cl N5 O8
• SMILES: [O-]Cl(=O)(=O)=O.O=C(c1ccccc1)Oc1ccccc1C1=[O][Cd]234(O1)[n]1ccccc1C[N]2(Cc1[n]4c(ccc1)c1ccccc1)Cc1[n]3c(ccc1)c1ccccc1.CC#N
• Title of publication: Photochemically-induced dioxygenase-type CO-release reactivity of Group 12 metal flavonolate complexes
• Authors of publication: Katarzyna Grubel; Brynna J. Laughlin; Thora R. Maltais; Rhett C. Smith; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Chemical Communications
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 37
• Pages of publication: 10431 - 10433
• a: 13.2066 ± 0.0002 Å
• b: 13.243 ± 0.0001 Å
• c: 14.306 ± 0.0002 Å
• α: 102.54 ± 0.0009°
• β: 116.809 ± 0.0006°
• γ: 99.7178 ± 0.0009°
• Cell volume: 2075.18 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No