Information card for entry 8106709

Structure parameters

• Formula: C24 H32 B Fe N10 O2
• Calculated formula: C24 H32 B Fe N10 O2
• SMILES: [Fe]12(C#N)(C#N)(C#N)[n]3c(cc(C)n3[BH](n3c(cc(C)[n]13)C)n1c(cc(C)[n]21)C)C.c1cc(cc[nH+]1)OC.O
• Title of publication: Crystal structure of tris(cyano-(hydrogen tris(3,5-dimethylpyrazolyl)borate))-iron(III) 4-methoxypyridinium monohydrate, C24H32BN10O2Fe
• Authors of publication: Ni, Zhong-Hai; Sun, Hao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 885 - 887
• a: 19.053 ± 0.004 Å
• b: 9.0666 ± 0.0018 Å
• c: 16.439 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2839.8 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No