Information card for entry 4331055

Structure parameters

• Formula: C32 H38 F12 N6 Ni O6 P2
• Calculated formula: C32 H38 F12 N6 Ni O6 P2
• SMILES: [Ni]1234([N]5([C@@H](c6[n]4c(C)ccc6)[C@]4(C[N]1(Cc1[n]3cccc1)C[C@@](C(=O)OC)([C@H]5c1[n]2c(ccc1)C)C4(O)O)C(=O)OC)C)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 9.2105 ± 0.0009 Å
• b: 13.5475 ± 0.001 Å
• c: 31.361 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3913.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No