Information card for entry 7243775

Structure parameters

• Formula: C23 H18 F3 N3 O2 S
• Calculated formula: C23 H18 F3 N3 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: 8.24874 ± 0.00018 Å
• b: 9.01497 ± 0.00018 Å
• c: 29.484 ± 0.0006 Å
• α: 82.9508 ± 0.0016°
• β: 83.6918 ± 0.0018°
• γ: 76.4332 ± 0.0018°
• Cell volume: 2107.72 ± 0.08 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No