Information card for entry 7218681

Structure parameters

• Formula: C28 H70 Br Cl9 Co2 N12 O5
• Calculated formula: C28 H70 Br Cl9 Co2 N12 O5
• 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: 9.7649 ± 0.0004 Å
• b: 27.6067 ± 0.0008 Å
• c: 9.5645 ± 0.0004 Å
• α: 90°
• β: 117.183 ± 0.005°
• γ: 90°
• Cell volume: 2293.59 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No