Information card for entry 4319413

Structure parameters

• Formula: C46 H44 Cl2 Co3 N12
• Calculated formula: C46 H44 Cl2 Co3 N12
• SMILES: [Co]1234([Co]5678[Co](Cl)([n]9c(N5c5[n]1cccc5)cccc9)([n]1c(N6c5[n]2cccc5)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)[n]1c(N8c2[n]4cccc2)cccc1)Cl.C1CCCCC1
• Title of publication: Tuning the Metal-Metal Bonds in the Linear Tricobalt Compound Co3(dpa)4Cl2: Bond-Stretch and Spin-State Isomers
• Authors of publication: Rodolphe Clérac; F. Albert Cotton; Lee M. Daniels; Kim R. Dunbar; Carlos A. Murillo; Xiaoping Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1256 - 1264
• a: 14.309 ± 0.002 Å
• b: 12.805 ± 0.002 Å
• c: 23.56 ± 0.003 Å
• α: 90°
• β: 90.046 ± 0.002°
• γ: 90°
• Cell volume: 4316.8 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.0616
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No