Information card for entry 2202705

Structure parameters

• Formula: C18 H31 Cl2 Co N4 O6 S
• Calculated formula: C18 H31 Cl2 Co N4 O6 S
• SMILES: [Co]123(Cl)(Cl)[N]4(CC[NH]1CC[NH]2CC[NH]3CC4)Cc1ccc(cc1)C(=O)OC.S(=O)(=O)([O-])OC
• Title of publication: Dichloro{methyl 4-[(1,4,7,10-tetraazacyclododec-1-yl)methyl]benzoate}cobalt(III) methylsulfate
• Authors of publication: Deschamps, Jeffrey R.; Knight, D. Andrew; Goldman, Ellen R.; Delehanty, James B.; Chang, Eddie L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m916 - m918
• a: 8.025 ± 0.0005 Å
• b: 8.231 ± 0.0005 Å
• c: 18.7105 ± 0.0011 Å
• α: 79.067 ± 0.001°
• β: 80.884 ± 0.001°
• γ: 83.636 ± 0.001°
• Cell volume: 1193.97 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes