Information card for entry 7119736

Structure parameters

• Formula: C26 H28 N2 O4 S
• Calculated formula: C26 H28 N2 O4 S
• SMILES: O=C(O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC.n1c2ccccc2cc2ccccc12
• Title of publication: Symmetry assisted tuning of bending and brittle multi-component forms of probenecid.
• Authors of publication: Rao Khandavilli, U. B.; Bhogala, Balakrishna R.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 3381 - 3384
• a: 7.4752 ± 0.0007 Å
• b: 31.526 ± 0.003 Å
• c: 10.61 ± 0.0009 Å
• α: 90°
• β: 95.799 ± 0.003°
• γ: 90°
• Cell volume: 2487.6 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No