Information card for entry 8102777

Structure parameters

• Chemical name: (quinary-imidazole-N) copper) 3-hydroxy-2-naphthoate
• Formula: C37 H31 Cu N10 O7
• Calculated formula: C37 H31 Cu N10 O7
• SMILES: [Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1c[nH]cc1)[n]1c[nH]cc1.C(=O)(c1c(O)cc2c(c1)cccc2)[O-].c1(C(=O)[O-])c(cc2c(c1)cccc2)O.O
• Title of publication: Crystal structure of pentakis(imidazole-N)copper(II) bis(3-hydroxy-2-naphthoate) hydrate, [Cu(C3H3N2)5](C11H7O3)2 · H2O
• Authors of publication: Xiaolei Zhao; Ke Zhang; Qing Xue; Yu Huo; Gaopeng Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 515
• a: 9.6494 ± 0.0005 Å
• b: 9.7973 ± 0.0005 Å
• c: 20.9116 ± 0.0012 Å
• α: 78.132 ± 0.003°
• β: 87.613 ± 0.003°
• γ: 77.656 ± 0.003°
• Cell volume: 1889.95 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No