Information card for entry 2200014

Structure parameters

• Chemical name: mer-Tris(isothiocyanato)tris(ethyldiphenylphosphine oxide)iron(III)
• Formula: C45 H45 Fe N3 O3 P3 S3
• Calculated formula: C45 H45 Fe N3 O3 P3 S3
• Title of publication: <i>mer</i>-Tris(ethyldiphenylphosphine oxide)tris(isothiocyanato)iron(III)
• Authors of publication: Olejnik, Zofia; Lis, Tadeusz; Ondrejkovičová, Iveta; Malo, Jozef; Galková, Sylvia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: m2314 - m2316
• a: 14.565 ± 0.003 Å
• b: 16.839 ± 0.003 Å
• c: 20.092 ± 0.004 Å
• α: 90°
• β: 110.47 ± 0.03°
• γ: 90°
• Cell volume: 4616.6 ± 1.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes