Information card for entry 4116981

Structure parameters

• Formula: C34 H48 Cl2 N8 Ni2 O14
• Calculated formula: C35 H48 Cl2 N10 Ni2 O13
• SMILES: [Ni]1234([O]5[Ni]67([O]=C(O1)C)[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]=C(N)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(N)N
• 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: 13.971 ± 0.007 Å
• b: 14.474 ± 0.005 Å
• c: 12.479 ± 0.006 Å
• α: 93.47 ± 0.03°
• β: 116.46 ± 0.04°
• γ: 92.49 ± 0.04°
• Cell volume: 2248 ± 1.9 ų
• Cell temperature: 298 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 significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.0641
• Goodness-of-fit parameter for significantly intense reflections: 4.6645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK-alpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No