Information card for entry 4116980

Structure parameters

• Formula: C33 H46 Cl2 N6 Ni2 O14
• Calculated formula: C33 H40 Cl2 N6 Ni2 O13
• SMILES: [Ni]1234([O]5[Ni]67([O]=C(O1)C)(OCl(=O)(=O)=O)[N](CC5C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)(Cc1[n]6c(ccc1)C)Cc1[n]7c(ccc1)C)[O]=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structures and Catalytic Activities of Carboxylate-Bridged Dinickel(II) Complexes as Models for the Metal Center of Urease
• Authors of publication: Kazuya Yamaguchi; Shouzou Koshino; Fumio Akagi; Masatatsu Suzuki; Akira Uehara; Shinnichiro Suzuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 5752 - 5753
• a: 17.707 ± 0.006 Å
• b: 13.78 ± 0.005 Å
• c: 16.267 ± 0.008 Å
• α: 90 ± 0°
• β: 94.72 ± 0.03°
• γ: 90 ± 0°
• Cell volume: 3956 ± 3 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for significantly intense reflections: 5.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No