Information card for entry 4118791

Structure parameters

• Formula: C34 H49 Cl2 Co N4 O7 S3
• Calculated formula: C34 H49 Cl2 Co N4 O7 S3
• SMILES: [Co]123([OH2])[N](CCN1S(=O)(=O)c1c(cc(cc1C)C)C)(CCN2S(=O)(=O)c1c(cc(cc1C)C)C)CCN3S(=O)(=O)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Assembly and Properties of Heterobimetallic CoII/III/CaII Complexes with Aquo and Hydroxo Ligands
• Authors of publication: David C. Lacy; Young Jun Park; Joseph W. Ziller; Junko Yano; A. S. Borovik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17526 - 17535
• a: 7.6668 ± 0.0004 Å
• b: 14.8717 ± 0.0008 Å
• c: 17.4049 ± 0.0009 Å
• α: 92.56 ± 0.0007°
• β: 96.5047 ± 0.0007°
• γ: 101.754 ± 0.0007°
• Cell volume: 1925.67 ± 0.18 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No