Information card for entry 1545825

Structure parameters

• Formula: C27 H38 N2 O2
• Calculated formula: C27 H38 N2 O2
• SMILES: Oc1c(c(O)ccc1)C.n1c(c(nc(c1C)C)C)C.c1(c(c(c(c(c1C)C)C)C)C)C
• 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: 8.356 ± 0.004 Å
• b: 24.894 ± 0.012 Å
• c: 11.744 ± 0.006 Å
• α: 90°
• β: 96.324 ± 0.006°
• γ: 90°
• Cell volume: 2428 ± 2 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: 0.0942
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No