Information card for entry 1503256

Structure parameters

• Formula: C10 H10 Br N O
• Calculated formula: C10 H10 Br N O
• SMILES: Brc1cc2c(N(C(=O)C2)CC)cc1
• Title of publication: Switching high two-photon efficiency: from 3,8,13-substituted triindole derivatives to their 2,7,12-isomers.
• Authors of publication: Ji, Lei; Fang, Qi; Yuan, Mao-Sen; Liu, Zhi-Qiang; Shen, Yu-Xiang; Chen, Hong-Feng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5192 - 5195
• a: 7.8592 ± 0.0001 Å
• b: 10.66 ± 0.0002 Å
• c: 12.4028 ± 0.0002 Å
• α: 90°
• β: 104.485 ± 0.001°
• γ: 90°
• Cell volume: 1006.07 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No