Information card for entry 7105511

Structure parameters

• Formula: C43 H33 Cu N4 O2 P2
• Calculated formula: C43 H33 Cu N4 O2 P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccccc2C=Nc2cccc(n2)N=Cc2ccccc2[P](c2ccccc2)(c2ccccc2)[Cu]21[O]=NO2
• Title of publication: Coordination of NO2− ligand to Cu(i) ion in an O,O-bidentate fashion that evolves NO gas upon protonation: a model reaction relevant to the denitrification process
• Authors of publication: Chen, Chi-Shian; Yeh, Wen-Yann
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 3098 - 3100
• a: 9.882 ± 0.002 Å
• b: 13.036 ± 0.003 Å
• c: 15.533 ± 0.003 Å
• α: 81.005 ± 0.005°
• β: 76.103 ± 0.007°
• γ: 83.054 ± 0.005°
• Cell volume: 1911.3 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0903
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No