Information card for entry 1545820

Structure parameters

• Formula: C42 H46 N4 O4 S2
• Calculated formula: C42 H46 N4 O4 S2
• SMILES: s1cccc1c1sccc1.Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1ccc(cc1)CCc1ccncc1
• 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: 7.531 ± 0.009 Å
• b: 9.026 ± 0.012 Å
• c: 13.941 ± 0.017 Å
• α: 98.18 ± 0.02°
• β: 92.03 ± 0.03°
• γ: 91.235 ± 0.012°
• Cell volume: 937 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No