Information card for entry 7243760

Structure parameters

• Formula: C28 H23 N3 O3 S
• Calculated formula: C28 H23 N3 O3 S
• SMILES: S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1.n1ccc(cc1)c1ccncc1
• Title of publication: Relationship between crystal shape and unit cell shape: crystal shape modification via co-crystallization toward SXRD-suitable crystals
• Authors of publication: Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 7760 - 7770
• a: 14.8313 ± 0.0005 Å
• b: 16.0368 ± 0.0007 Å
• c: 20.2334 ± 0.0007 Å
• α: 90°
• β: 91.974 ± 0.003°
• γ: 90°
• Cell volume: 4809.6 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No