Information card for entry 4312965

Structure parameters

• Formula: C37 H30 B Cu N9 S
• Calculated formula: C37 H30 B Cu N9 S
• SMILES: [Cu]12([n]3n([BH](n4[n]1c(cc4)c1ccccc1)n1[n]2c(cc1)c1ccccc1)ccc3c1ccccc1)(N=C=S)[n]1[nH]c(cc1)c1ccccc1
• Title of publication: Kinetic Study of the Effects of Inhibitors on the Catalyzed Dehydration of HCO3- by Copper(II) Complexes [TpPh]CuX (X-= OH-, N3-, NCS-)
• Authors of publication: Ying-Ji Sun; Lei Z. Zhang; Peng Cheng; Hua-Kuan Lin; Shi-Ping Yan; Wei Sun; Dai-Zheng Liao; Zong-Hui Jiang; Pan-Wen Shen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 508 - 515
• a: 11.997 ± 0.003 Å
• b: 12.116 ± 0.003 Å
• c: 13.384 ± 0.004 Å
• α: 81.088 ± 0.005°
• β: 79.289 ± 0.006°
• γ: 68.668 ± 0.005°
• Cell volume: 1772.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No