Information card for entry 4310648

Structure parameters

• Formula: C11 H31 Cl3 Co N5 O3
• Calculated formula: C11 H31 Cl3 Co N5 O3
• SMILES: [Co]1234(Cl)[NH]5CC([NH2]4)(C[NH]1CC[NH]2CC(O)C[NH]3CC5)C.[Cl-].[Cl-].O.O
• Title of publication: Stereochemistry in Functionalized Macrocycle Complexes: Control of Hydroxyl Substituent Orientation
• Authors of publication: Jack M. Harrowfield; Yang Kim; George A. Koutsantonis; Young Hoon Lee; Pierre Thuéry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1689 - 1696
• a: 12.7995 ± 0.0006 Å
• b: 9.6639 ± 0.0004 Å
• c: 15.9984 ± 0.0008 Å
• α: 90°
• β: 106.256 ± 0.003°
• γ: 90°
• Cell volume: 1899.78 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No