Information card for entry 1551008

Structure parameters

• Formula: C134 H218 B2 F8 Fe N10 O3
• Calculated formula: C134 H218 B2 F8 Fe N10 O3
• SMILES: [Fe]1234([n]5c6ccccc6n(c5c5[n]1c(cc(OCCCCCCCCCCCCCCCC)c5)c1[n]2c2c(n1CCCCCCCCCCCCCCCC)cccc2)CCCCCCCCCCCCCCCC)[n]1c2ccccc2n(c1c1[n]3c(cc(OCCCCCCCCCCCCCCCC)c1)c1[n]4c2c(n1CCCCCCCCCCCCCCCC)cccc2)CCCCCCCCCCCCCCCC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: Ferroelectric metallomesogens composed of achiral spin crossover molecules
• Authors of publication: Akiyoshi, Ryohei; Hirota, Yuma; Kosumi, Daisuke; Tsutsumi, Mayu; Nakamura, Masaaki; Lindoy, Leonard F.; Hayami, Shinya
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.8289 ± 0.0014 Å
• b: 17.3327 ± 0.0017 Å
• c: 29.608 ± 0.004 Å
• α: 83.044 ± 0.012°
• β: 80.705 ± 0.009°
• γ: 69.477 ± 0.01°
• Cell volume: 6543.1 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 all reflections: 0.2548
• Residual factor for significantly intense reflections: 0.1571
• Weighted residual factors for significantly intense reflections: 0.3436
• Weighted residual factors for all reflections included in the refinement: 0.4289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No