Information card for entry 7219188

Structure parameters

• Chemical name: 6a.Cl
• Formula: C31 H48 Cl7 N5 O2
• Calculated formula: C31 H48 Cl7 N5 O2
• SMILES: [Cl-].O(CCCC[NH+]=C(N(C)C)N(C)C)c1ccc(N=Nc2ccc(OCCCCCCCC)cc2)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 9.7566 ± 0.0005 Å
• b: 9.1438 ± 0.0005 Å
• c: 42.575 ± 0.002 Å
• α: 90°
• β: 91.25 ± 0.003°
• γ: 90°
• Cell volume: 3797.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No