Information card for entry 7206805

Structure parameters

• Chemical name: 1, 4-bis (diphenylhydroxymethyl) benzene dimethylacetamide clathrate polymorph
• Formula: C40 H44 N2 O4
• Calculated formula: C40 H44 N2 O4
• Title of publication: Inclusion of 1,4-bis(diphenylhydroxymethyl)benzene with amides: structure and selectivity
• Authors of publication: Jacobs, Ayesha; Nassimbeni, Luigi R.; Silwana, Nothemba; Báthori, Nikoletta B.; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 7014
• a: 12.263 ± 0.003 Å
• b: 13.918 ± 0.003 Å
• c: 11.155 ± 0.002 Å
• α: 90°
• β: 115.55 ± 0.03°
• γ: 90°
• Cell volume: 1717.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No