Information card for entry 2202466

Structure parameters

• Chemical name: fac-tris(isothiocyanato)-tris(dimethylformamide)-iron(III)
• Formula: C12 H21 Fe N6 O3 S3
• Calculated formula: C12 H21 Fe N6 O3 S3
• SMILES: [Fe](N=C=S)(N=C=S)(N=C=S)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: <i>fac</i>-Tris(dimethylformamide)tris(isothiocyanato)iron(III)
• Authors of publication: Ming-Sheng Wang; Li-Zhen Cai; Guo-Cong Guo; Jin-Shun Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m436 - m437
• a: 8.757 ± 0.0004 Å
• b: 16.8849 ± 0.0008 Å
• c: 15.307 ± 0.0006 Å
• α: 90°
• β: 97.591 ± 0.002°
• γ: 90°
• Cell volume: 2243.47 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes