Information card for entry 4331057

Structure parameters

• Formula: C25 H33 F6 N4 Ni O9 P
• Calculated formula: C25 H33 F6 N4 Ni O9 P
• SMILES: [Ni]1234([n]5c(cccc5)[C@H]5[N]2([C@@H](c2[n]1cccc2)[C@]1(C(=O)OC)C(O)(O)[C@]5(C[N]3(C1)C)C(=O)OC)C)[O]=C(O4)C.[P](F)(F)(F)(F)(F)[F-].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: 11.6877 ± 0.0016 Å
• b: 14.3209 ± 0.0014 Å
• c: 19.184 ± 0.003 Å
• α: 90°
• β: 104.861 ± 0.017°
• γ: 90°
• Cell volume: 3103.6 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No