Information card for entry 7118476

Structure parameters

• Formula: C13 H16 Fe N10 S2
• Calculated formula: C13 H16 Fe N10 S2
• Title of publication: A polymorphism-dependent T1/2 shift of 100 K in a hysteretic spin-crossover complex related to differences in intermolecular weak CH⋯X hydrogen bonds (X = S vs. S and N)
• Authors of publication: Hagiwara, Hiroaki; Okada, Shohei
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 815 - 818
• a: 16.324 ± 0.008 Å
• b: 8.928 ± 0.004 Å
• c: 13.831 ± 0.007 Å
• α: 90°
• β: 105.685 ± 0.006°
• γ: 90°
• Cell volume: 1940.7 ± 1.6 ų
• Cell temperature: 280 ± 2 K
• Ambient diffraction temperature: 280 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7118183
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No