Information card for entry 4312252

Structure parameters

• Common name: Compound 6
• Formula: C56 H77 Br N12 Na3 Ni4 O21.5
• Calculated formula: C56 H77 Br N12 Na3 Ni4 O21.5
• SMILES: [Ni]12345[n]6ccn(C)c6C[N]1(CC(=O)O5)Cc1c5[O]2[Ni]26([n]7ccn(C)c7C[N]2(CC(=O)O6)Cc5cc(C)c1)(OC(=[O]3)C)[O]=C(O4)C.[Na+].[Ni]12345[n]6ccn(C)c6C[N]1(CC(=O)O5)Cc1c5[O]2[Ni]26([n]7ccn(C)c7C[N]2(CC(=O)O6)Cc5cc(C)c1)(OC(=[O]3)C)[O]=C(O4)C.[Br-].[Na+].[Na+].CO.O.CO.O
• Title of publication: Nickel Complexes of Carboxylate-Containing Polydentate Ligands as Models for the Active Site of Urease
• Authors of publication: Håkan Carlsson; Matti Haukka; Azzedine Bousseksou; Jean-Marc Latour; Ebbe Nordlander
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8252 - 8262
• a: 12.0778 ± 0.0002 Å
• b: 22.9808 ± 0.0006 Å
• c: 13.1273 ± 0.0003 Å
• α: 90°
• β: 97.835 ± 0.002°
• γ: 90°
• Cell volume: 3609.57 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No