Information card for entry 1545828

Structure parameters

• Formula: C31 H30 N2 O2
• Calculated formula: C31 H30 N2 O2
• SMILES: Oc1cccc(O)c1C.n1c(c(nc(c1C)C)C)C.c12c3c4ccc2cccc1ccc3ccc4
• Title of publication: Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence
• Authors of publication: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 96 - 101
• a: 8.0059 ± 0.0006 Å
• b: 24.903 ± 0.002 Å
• c: 12.0892 ± 0.0009 Å
• α: 90°
• β: 91.065 ± 0.003°
• γ: 90°
• Cell volume: 2409.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No