Information card for entry 7234139

Structure parameters

• Formula: C28 H22 Br N
• Calculated formula: C28 H22 Br N
• SMILES: Brc1c2c(c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3c1cccc3)cccc2
• Title of publication: Bromo induced reversible distinct color switching of a structurally simple donor-acceptor molecule by vapo, piezo and thermal stimuli
• Authors of publication: Pachaiyappan Rajamalli; Parthasarathy Gandeepan; Min-Jie Huang; Chien-Hong Cheng
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 3329 - 3335
• a: 11.1157 ± 0.0003 Å
• b: 16.9988 ± 0.0004 Å
• c: 11.1207 ± 0.0003 Å
• α: 90°
• β: 90.112 ± 0.001°
• γ: 90°
• Cell volume: 2101.29 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No