Information card for entry 4331060

Structure parameters

• Formula: C23 H28 N6 Ni O12
• Calculated formula: C23 H28 N6 Ni O12
• SMILES: [Ni]1234([N]5([C@@H](c6[n]1cccc6)[C@]1(C[N]2(C[C@@](C(=O)OC)([C@H]5c2[n]3cccc2)C1(O)O)C)C(=O)OC)C)ON(=[O]4)=O.O=N(=O)[O-].[Ni]1234([N]5([C@H](c6[n]1cccc6)[C@@]1(C[N]2(C[C@](C(=O)OC)([C@@H]5c2[n]3cccc2)C1(O)O)C)C(=O)OC)C)ON(=[O]4)=O.O=N(=O)[O-]
• Title of publication: Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII-Bispidine Complexes
• Authors of publication: Mihail Atanasov; Peter Comba; Stefan Helmle; Dennis Müller; Frank Neese
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12324 - 12335
• a: 9.0882 ± 0.0012 Å
• b: 12.7673 ± 0.0019 Å
• c: 13.0343 ± 0.0017 Å
• α: 74.223 ± 0.016°
• β: 87.444 ± 0.016°
• γ: 84.492 ± 0.017°
• Cell volume: 1448.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No