Information card for entry 7243762

Structure parameters

• Formula: C17 H13 Br Cl N2 O2 S
• Calculated formula: C17 H13 Br Cl N2 O2 S
• 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: 8.4205 ± 0.0005 Å
• b: 9.8122 ± 0.0005 Å
• c: 11.2928 ± 0.0006 Å
• α: 93.998 ± 0.004°
• β: 101.829 ± 0.005°
• γ: 108.5 ± 0.005°
• Cell volume: 856.87 ± 0.09 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No