Information card for entry 2004164

Structure parameters

• Chemical name: fac-tris(thiocyanato)-tris(triphenylphosphine oxide)iron(III)
• Formula: C57 H45 Fe N3 O3 P3 S3
• Calculated formula: C57 H45 Fe N3 O3 P3 S3
• SMILES: [Fe](N=C=S)(N=C=S)(N=C=S)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: <i>fac</i>-Tris(isothiocyanato)tris(triphenylphosphine oxide)iron(III) at 80 K
• Authors of publication: Olejnik, Z.; Lis, T.; Ondrejkovicová, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2246 - 2249
• a: 38.4 ± 0.01 Å
• b: 38.4 ± 0.01 Å
• c: 12.092 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15442 ± 13 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0759
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No