Information card for entry 1552135

Structure parameters

• Chemical name: 8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-<i>d</i>;2,1-<i>f</i>][1,3]dioxepine
• Formula: C31 H30 O6
• Calculated formula: C31 H30 O6
• SMILES: c12c(c(cc3c(c4c(cc13)OCO4)C(C)C)C)c1c(c3c(cc1C)c(c1c(c3)OCO1)C(C)C)OCO2
• Title of publication: 8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-<i>d</i>;2,1-<i>f</i>][1,3]dioxepine
• Authors of publication: Täufer, Amely; Köckritz, Angela; Quint, Stephan; Spannenberg, Anke
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: x191018
• a: 9.7053 ± 0.0006 Å
• b: 11.0901 ± 0.0007 Å
• c: 12.4156 ± 0.0008 Å
• α: 68.0282 ± 0.0016°
• β: 81.7012 ± 0.0016°
• γ: 86.4672 ± 0.0016°
• Cell volume: 1226.25 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes