Information card for entry 1545848

Structure parameters

• Formula: C38 H46 N4 O4 S2
• Calculated formula: C38 H46 N4 O4 S2
• SMILES: s1c(ccc1)c1sccc1.Oc1cc(O)cc(c1)C.Oc1cc(cc(O)c1)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C
• Title of publication: Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)
• Authors of publication: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 102 - 107
• a: 8.662 ± 0.002 Å
• b: 10.289 ± 0.003 Å
• c: 11.523 ± 0.003 Å
• α: 65.003 ± 0.005°
• β: 76.93 ± 0.005°
• γ: 80.277 ± 0.006°
• Cell volume: 903.5 ± 0.4 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: 0.1058
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2011
• 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: No