Information card for entry 7123515

Structure parameters

• Formula: C29.5 H22 Cl N5 O2 S
• Calculated formula: C29.5 H22 Cl N5 O2 S
• Title of publication: Spiro[pyrrol-benzopyran] Based Probe with High Asymmetry for Chiroptical Sensing via Circular Dichroism
• Authors of publication: Tan, Jingyun; Wang, Chunfei; Lao, Hio Kuan; Wang, Wenjing; Feng, Gang; Yuan, Daqiang; Wu, Changfeng; Zhang, Xuanjun
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.0089 ± 0.0002 Å
• b: 12.1459 ± 0.0004 Å
• c: 13.9061 ± 0.0004 Å
• α: 82.255 ± 0.003°
• β: 80.785 ± 0.002°
• γ: 79.244 ± 0.003°
• Cell volume: 1304.11 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0593
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No