Information card for entry 4346377

Structure parameters

• Formula: C42 H36 Co F12 N8 O2 P2
• Calculated formula: C42 H36 Co F12 N8 O2 P2
• SMILES: [Co]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccncc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccncc1)c1[n]4cccc1.OC.OC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Spin Transition and Structural Transformation in a Mononuclear Cobalt(II) Complex.
• Authors of publication: Guo, Ying; Yang, Xiu-Long; Wei, Rong-Jia; Zheng, Lan-Sun; Tao, Jun
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 7670 - 7672
• a: 18.1455 ± 0.0006 Å
• b: 26.7653 ± 0.0009 Å
• c: 8.6418 ± 0.0003 Å
• α: 90°
• β: 93.208 ± 0.003°
• γ: 90°
• Cell volume: 4190.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No