Information card for entry 7716004

Structure parameters

• Formula: C94 H80 B2 Co N8
• Calculated formula: C94 H80 B2 Co N8
• SMILES: [Co]1234([n]5c(c6[n]2cccc6)cc(c2ccc(N(C)C)cc2)cc5c2[n]1cccc2)[n]1c(c2[n]3c(c3[n]4cccc3)cc(c3ccc(N(C)C)cc3)c2)cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spin-crossover cobalt(II) complexes exhibiting temperature- and concentration-dependent optical changes in solution.
• Authors of publication: Izumiyama, Naoki; Fujii, Shun; Kato, Kiichi; Tokunaga, Ryuya; Hayami, Shinya; Nakaya, Manabu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9547 - 9553
• a: 39.4872 ± 0.0017 Å
• b: 11.474 ± 0.0004 Å
• c: 16.3188 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7393.7 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No