Information card for entry 4111572

Structure parameters

• Common name: Co(depa)Cl2
• Formula: C14 H17 Cl2 Co N3
• Calculated formula: C14 H17 Cl2 Co N3
• SMILES: [Co]1(Cl)(Cl)[n]2c(cc(cc2)CC)Nc2[n]1ccc(CC)c2
• Title of publication: Modeling Spin Interactions in a Cyclic Trimer and a Cuboidal Co4O4 Core with Co(II) in Tetrahedral and Octahedral Environments
• Authors of publication: John F. Berry; F. Albert Cotton; Chun Y. Liu; Tongbu Lu; Carlos A. Murillo; Boris S. Tsukerblat; Dino Villagrán; Xiaoping Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4895 - 4902
• a: 14.6284 ± 0.0011 Å
• b: 14.136 ± 0.0011 Å
• c: 15.2538 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3154.3 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No