Information card for entry 7219187

Structure parameters

• Chemical name: 6b.Br
• Formula: C29 H48 Br N5 O3
• Calculated formula: C29 H48 Br N5 O3
• SMILES: [Br-].O(CCCC[NH+]=C(N(C)C)N(C)C)c1ccc(N=Nc2ccc(OCCCCCCCC)cc2)cc1.O
• Title of publication: Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts.
• Authors of publication: Wuckert, Eugen; Harjung, Marc D.; Kapernaum, Nadia; Mueller, Carsten; Frey, Wolfgang; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 8382 - 8392
• a: 8.0979 ± 0.0004 Å
• b: 10.1206 ± 0.0006 Å
• c: 20.3102 ± 0.0012 Å
• α: 78.159 ± 0.004°
• β: 88.1 ± 0.003°
• γ: 69.662 ± 0.003°
• Cell volume: 1526.23 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No