Information card for entry 7716002

Structure parameters

• Formula: C70 H53 Co F12 N10 P2
• Calculated formula: C70 H53 Co F12 N10 P2
• SMILES: [Co]1234([n]5c(c6[n]4cccc6)cc(c4ccc(N(c6ccccc6)c6ccccc6)cc4)cc5c4[n]3cccc4)[n]3c(c4[n]2c(c2[n]1cccc2)cc(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c4)cccc3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.N#CC
• 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: 10.5636 ± 0.0004 Å
• b: 16.2032 ± 0.0006 Å
• c: 35.959 ± 0.0017 Å
• α: 90°
• β: 91.231 ± 0.002°
• γ: 90°
• Cell volume: 6153.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0824
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No