Information card for entry 1551009

Structure parameters

• Formula: C134 H218 B2 F8 N10 O3 Zn
• Calculated formula: C134 H218 B2 F8 N10 O3 Zn
• SMILES: [Zn]1234([n]5c(n(c6ccccc56)CCCCCCCCCCCCCCCC)c5[n]4c(c4[n]3c3ccccc3n4CCCCCCCCCCCCCCCC)cc(OCCCCCCCCCCCCCCCC)c5)[n]3c4c(n(c3c3[n]1c(cc(OCCCCCCCCCCCCCCCC)c3)c1[n]2c2c(n1CCCCCCCCCCCCCCCC)cccc2)CCCCCCCCCCCCCCCC)cccc4.[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: 14.063 ± 0.004 Å
• b: 17.387 ± 0.004 Å
• c: 29.844 ± 0.008 Å
• α: 82.385 ± 0.006°
• β: 82.783 ± 0.007°
• γ: 68.932 ± 0.005°
• Cell volume: 6725 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1755
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.3126
• Weighted residual factors for all reflections included in the refinement: 0.3473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No