Information card for entry 4326950

Structure parameters

• Formula: C27 H45 Cl F6 Fe N9 P
• Calculated formula: C27 H37 Cl F6 Fe N9 P
• SMILES: [Fe]123([n]4c([nH]cc4C=[N]1CCCC)C)([n]1c([nH]cc1C=[N]2CCCC)C)[n]1c([nH]cc1C=[N]3CCCC)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: 11.211 ± 0.007 Å
• b: 13.206 ± 0.006 Å
• c: 13.315 ± 0.007 Å
• α: 86.934 ± 0.019°
• β: 69.93 ± 0.03°
• γ: 81.7 ± 0.03°
• Cell volume: 1832.2 ± 1.8 ų
• Cell temperature: 243 K
• Ambient diffraction temperature: 243 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: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.3338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No