Information card for entry 7219672

Structure parameters

• Chemical name: 1,4-Bis[di(thien-2-yl)hydroxymethyl]benzene pyrrolidine disolvate
• Formula: C32 H36 N2 O2 S4
• Calculated formula: C32 H36 N2 O2 S4
• SMILES: c1(cccs1)C(c1cccs1)(O)c1ccc(C(c2cccs2)(c2cccs2)O)cc1.C1CCCN1.C1CCCN1
• Title of publication: Crystalline inclusion properties of new pyridine and thiophene modified wheel-and-axle diol hosts
• Authors of publication: Katzsch, Felix; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 2737
• a: 10.8407 ± 0.0002 Å
• b: 7.9198 ± 0.0002 Å
• c: 17.3513 ± 0.0004 Å
• α: 90°
• β: 96.968 ± 0.001°
• γ: 90°
• Cell volume: 1478.71 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No