Information card for entry 8107076

Structure parameters

• Formula: C22 H34.34 N3 O5.67
• Calculated formula: C22 H34.334 N3 O5.667
• Title of publication: Crystal structure of 3,5,7-tris(morpholinomethyl)tropolone·0.67 hydrate, C22H33N3O5·0.67H2O
• Authors of publication: Schutte-Smith, Marietjie; Eselem Bungu, Paul Severin; Steyl, Gideon; Roodt, Andreas
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 999 - 1002
• a: 11.9915 ± 0.0006 Å
• b: 18.993 ± 0.001 Å
• c: 10.5332 ± 0.0005 Å
• α: 90°
• β: 112.155 ± 0.002°
• γ: 90°
• Cell volume: 2221.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No