Information card for entry 7105100

Structure parameters

• Formula: C26 H20 Fe N14 S2
• Calculated formula: C26 H20 Fe N14 S2
• Title of publication: The commensurate modulated structure of the metastable state in spin crossover complex [Fe(abpt)2(NCS)2]
• Authors of publication: Chou-Fu Sheu; Szu-Miao Chen; Shih-Chi Wang; Gene-Hsiang Lee; Yi-Hung Liu; Yu Wang
• Journal of publication: Chem. Commun.
• Year of publication: 2009
• Pages of publication: 7512 - 7514
• a: 16.4 ± 0.0003 Å
• b: 17.5754 ± 0.0003 Å
• c: 9.994 ± 0.0002 Å
• α: 90°
• β: 90.748 ± 0.001°
• γ: 90°
• Cell volume: 2880.33 ± 0.09 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No