Information card for entry 7243761

Structure parameters

• Formula: C14 H14 Cl N O4 S
• Calculated formula: C14 H14 Cl N O4 S
• SMILES: Clc1cccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c1
• 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: 8.4505 ± 0.0004 Å
• b: 13.524 ± 0.0006 Å
• c: 13.0184 ± 0.0006 Å
• α: 90°
• β: 100.599 ± 0.005°
• γ: 90°
• Cell volume: 1462.42 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No