Information card for entry 7218682

Structure parameters

• Formula: C14 H35 Cl3 Co N7 O5
• Calculated formula: C14 H35 Cl3 Co N7 O5
• SMILES: [Co]12345[NH]6CC7(O)C[NH]2CC[NH]3CC(C[NH]1CC6)(C[NH]5CC[NH]4C7)N(=O)=O.[Cl-].[Cl-].[Cl-].O.O
• Title of publication: Stereochemistry of cage amine complexes ‒ probing the ligand conformational flexibility with hydrogen bonds
• Authors of publication: Ling, Irene; Sobolev, Alexandre N.; Hashim, Rauzah; Harrowfield, Jack M.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 11058
• a: 8.9691 ± 0.0001 Å
• b: 15.3233 ± 0.0002 Å
• c: 16.3516 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2247.3 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No