Information card for entry 7015470

Structure parameters

• Formula: C58 H42 Co3 N16 O3
• Calculated formula: C58 H40 Co3 N16 O3
• SMILES: [Co]1(C#N)(C#N)(C#N)(C#[N][Co]23([N]#C[Co]4(C#N)(C#N)(C#N)[n]5cccc6ccc7ccc[n]4c7c56)([n]4cccc5ccc6ccc[n]2c6c45)[n]2cccc4ccc5ccc[n]3c5c24)[n]2cccc3ccc4ccc[n]1c4c23.CCO.O.O
• Title of publication: The low spin Co(II) fragment with homoleptic 1,10-phenanthroline ligands: synthesis, structures, DFT investigations, and magnetic properties.
• Authors of publication: Li, Bo; Zhang, Jingping; Yong, Xue; Li, Wenliang; Zheng, Yiying
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4459 - 4464
• a: 12.9005 ± 0.0011 Å
• b: 14.3387 ± 0.0012 Å
• c: 16.4886 ± 0.0013 Å
• α: 71.04 ± 0.001°
• β: 81.626 ± 0.001°
• γ: 65.462 ± 0.001°
• Cell volume: 2623.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No