Information card for entry 4326949

Structure parameters

• Formula: C24 H39 Cl F6 Fe N9 P
• Calculated formula: C24 H39 Cl F6 Fe N9 P
• SMILES: [Fe]123([n]4c([nH]cc4C=[N]1CCC)C)([n]1c([nH]cc1C=[N]2CCC)C)[n]1c([nH]cc1C=[N]3CCC)C.[Cl-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A Hydrogen Bond Motif Giving a Variety of Supramolecular Assembly Structures and Spin-Crossover Behaviors
• Authors of publication: Koshiro Nishi; Naohide Matsumoto; Seiichiro Iijima; Malcolm A. Halcrow; Yukinari Sunatsuki; Masaaki Kojima
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11303 - 11305
• a: 10.579 ± 0.004 Å
• b: 12.839 ± 0.006 Å
• c: 13.163 ± 0.007 Å
• α: 86.376 ± 0.02°
• β: 72.33 ± 0.02°
• γ: 80.343 ± 0.019°
• Cell volume: 1679.2 ± 1.4 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No