Information card for entry 7715946

Structure parameters

• Formula: C36 H42.6 Cl2 Fe N13 O5.3
• Calculated formula: C36 H41 Cl2 Fe N13 O4.5
• Title of publication: Spin crossover of a Fe(II) mononuclear complex induced by intermolecular factors involving chloride and solvent ordering.
• Authors of publication: Zhang, Kenneth; Wallis, Matthew J.; Craze, Alexander R.; Hayami, Shinya; Min, Hyunsung; Fanna, Daniel J.; Bhadbhade, Mohan M.; Tian, Ruoming; Marjo, Christopher E.; Lindoy, Leonard F.; Li, Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14144 - 14152
• a: 32.168 ± 0.006 Å
• b: 16.288 ± 0.003 Å
• c: 20.562 ± 0.004 Å
• α: 90°
• β: 129.7 ± 0.03°
• γ: 90°
• Cell volume: 8289 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No