Information card for entry 4121420

Structure parameters

• Formula: C37.25 H35 Cl2 Fe N10 O11.75
• Calculated formula: C37.25 H34 Cl2 Fe N10 O11.75
• Title of publication: Three-Way Crystal-to-Crystal Reversible Transformation and Controlled Spin Switching by a Nonporous Molecular Material.
• Authors of publication: Costa, José Sánchez; Rodríguez-Jiménez, Santiago; Craig, Gavin A.; Barth, Benjamin; Beavers, Christine M.; Teat, Simon J.; Aromí, Guillem
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3869 - 3874
• a: 12.708 ± 0.004 Å
• b: 13.214 ± 0.005 Å
• c: 14.931 ± 0.005 Å
• α: 71.792 ± 0.004°
• β: 69.208 ± 0.004°
• γ: 62.66 ± 0.004°
• Cell volume: 2048.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No