Information card for entry 4326947

Structure parameters

• Formula: C18 H27 Cl F6 Fe N9 P
• Calculated formula: C18 H27 Cl F6 Fe N9 P
• SMILES: [Fe]123([n]4c([nH]cc4C=[N]1C)C)([n]1c([nH]cc1C=[N]2C)C)[n]1c([nH]cc1C=[N]3C)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: 12.531 ± 0.008 Å
• b: 12.159 ± 0.009 Å
• c: 16.906 ± 0.013 Å
• α: 90°
• β: 90.12 ± 0.03°
• γ: 90°
• Cell volume: 2576 ± 3 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No