Information card for entry 7703069

Structure parameters

• Chemical name: 1.2H2O
• Formula: C56 H36 Fe N10 O2 S2
• Calculated formula: C56 H36 Fe N10 O2 S2
• Title of publication: Switchable on-off spin-crossover properties of iron(ii) compounds by trimming intermolecular hydrogen bonds.
• Authors of publication: Li, Na; Xue, Jin-Peng; Liu, Jing-Lin; Wang, Yao-Yao; Yao, Zi-Shuo; Tao, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 998 - 1001
• a: 12.5057 ± 0.0019 Å
• b: 24.082 ± 0.004 Å
• c: 16.14 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4860.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.2636
• Residual factor for significantly intense reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No