Information card for entry 1545818

Structure parameters

• Formula: C46 H48 N4 O4
• Calculated formula: C46 H48 N4 O4
• SMILES: Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1ccc(/C=C/c2ccncc2)cc1.c1ccccc1c1ccccc1
• 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: 7.528 ± 0.011 Å
• b: 8.948 ± 0.014 Å
• c: 14.11 ± 0.02 Å
• α: 96.219 ± 0.017°
• β: 94.61 ± 0.02°
• γ: 90.598 ± 0.013°
• Cell volume: 942 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No