Information card for entry 7107002

Structure parameters

• Formula: C32 H28 N2 O4 S2
• Calculated formula: C32 H28 N2 O4 S2
• SMILES: c1(c(c(ccc1)O)C)O.n1ccc(c2ccncc2)cc1.s1c(c2sccc2)ccc1.c1(cccc(c1C)O)O
• Title of publication: Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering
• Authors of publication: Srinu Tothadi; Arijit Mukherjee; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12080
• a: 7.827 ± 0.006 Å
• b: 18.987 ± 0.014 Å
• c: 11.956 ± 0.006 Å
• α: 90°
• β: 126.99 ± 0.03°
• γ: 90°
• Cell volume: 1419.2 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No