Information card for entry 7234138

Structure parameters

• Formula: C29 H24 Br Cl2 N
• Calculated formula: C29 H24 Br Cl2 N
• SMILES: Brc1c2ccccc2c(c2ccccc12)N(c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl
• 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: 12.2686 ± 0.0009 Å
• b: 12.647 ± 0.0009 Å
• c: 31.172 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4836.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No