Information card for entry 7243770

Structure parameters

• Formula: C54 H42 Br4 N8 O4 S2
• Calculated formula: C54 H42 Br4 N8 O4 S2
• SMILES: Brc1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1.Brc1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.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: 11.7276 ± 0.0004 Å
• b: 14.3853 ± 0.0004 Å
• c: 16.9385 ± 0.0005 Å
• α: 99.089 ± 0.002°
• β: 98.944 ± 0.002°
• γ: 110.799 ± 0.003°
• Cell volume: 2567.63 ± 0.15 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: 0.0716
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0779
• 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