Information card for entry 7060870

Structure parameters

• Formula: C12 H10 Br N S Se
• Calculated formula: C12 H10 Br N S Se
• SMILES: Brc1c(N2C(=[Se])SC3CCCC2=3)cccc1
• Title of publication: Slight structural modulation around a pivotal bond: high impact on enantiomeric stability
• Authors of publication: Farran, Daniel; Vanthuyne, Nicolas; Bossa, Giulia; Belot, Vincent; Albalat, Muriel; Jean, Marion; Roussel, Christian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 16039 - 16047
• a: 7.4983 ± 0.0001 Å
• b: 7.8011 ± 0.0002 Å
• c: 21.5964 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.28 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No