Information card for entry 4324191

Structure parameters

• Formula: C54 H60 B2 N16 Ni2 O16 P2
• Calculated formula: C54 H60 B2 N16 Ni2 O16 P2
• SMILES: [BH]12n3c(cc(C)[n]3[Ni]3([n]4n1c(C)cc4C)([O]=P(O[Ni]14([n]5c(cc(C)n5[BH](n5c(cc([n]15)C)C)n1[n]4c(cc1C)C)C)[O]=P(O3)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)[n]1c(cc(C)n21)C)C
• Title of publication: Crystal Structures and Magnetic Properties of Nickel Complexes with Hydrotris(pyrazolyl)borate Ligand and Double Bridged by Phosphate Esters
• Authors of publication: Luisa López-Banet; M. Dolores Santana; Gabriel García; Luis García; José Pérez; Teófilo Rojo; Luis Lezama; Jean-Pierre Costes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 437 - 443
• a: 9.6445 ± 0.0008 Å
• b: 14.7369 ± 0.0018 Å
• c: 21.543 ± 0.002 Å
• α: 90°
• β: 92.99 ± 0.008°
• γ: 90°
• Cell volume: 3057.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1456
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.656
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No