Information card for entry 7128963

Structure parameters

• Formula: C48 H40 B2 F8 Fe N12
• Calculated formula: C48 H40 B2 F8 Fe N12
• SMILES: [Fe]1234([n]5n(c(cc5C)C)c5[n]1c(ccc5)c1[n]2c([nH]c1c1ncccc1)c1ccccc1)[n]1n(c(cc1C)C)c1[n]3c(ccc1)c1[n]4c([nH]c1c1ncccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: A ring of grids: a giant spin-crossover cluster
• Authors of publication: Shiga, Takuya; Tachibana, Minami; Sagayama, Hajime; Kumai, Reiji; Newton, Graham N.; Oshio, Hiroki; Nihei, Masayuki
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 13.1659 ± 0.0009 Å
• b: 25.8307 ± 0.0014 Å
• c: 15.1275 ± 0.001 Å
• α: 90°
• β: 103.183 ± 0.002°
• γ: 90°
• Cell volume: 5009 ± 0.5 ų
• Cell temperature: 20 ± 2 K
• Ambient diffraction temperature: 20 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2126
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2525
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No