Information card for entry 7116891

Structure parameters

• Formula: C29 H24 N2 S
• Calculated formula: C29 H24 N2 S
• SMILES: s1c(c2nc3c(n2c2ccc(cc2)C(C)(C)C)c2c(c4c3cccc4)cccc2)ccc1
• Title of publication: A Br-substituted phenanthroimidazole derivative with aggregation induced emission from intermolecular halogen-hydrogen interactions
• Authors of publication: Ying Zhang; Jun-Hao Wang; Ji Zheng; Dan Li
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6350
• a: 8.6586 ± 0.0003 Å
• b: 22.4244 ± 0.0008 Å
• c: 12.0588 ± 0.0004 Å
• α: 90°
• β: 100.455 ± 0.003°
• γ: 90°
• Cell volume: 2302.51 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2799
• Weighted residual factors for all reflections included in the refinement: 0.3142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No