Information card for entry 7231809

Structure parameters

• Formula: C27 H33 Cl N2 O4
• Calculated formula: C27 H33 Cl N2 O4
• Title of publication: Cyanine platelet single crystals: growth, crystal structure and optical spectra.
• Authors of publication: Leclaire, Nicolas A.; Li, Musen; Véron, Anna C; Neels, Antonia; Heier, Jakob; Reimers, Jeffrey R.; Nüesch, Frank A
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 46
• Pages of publication: 29166 - 29173
• a: 15.9071 ± 0.0006 Å
• b: 20.7468 ± 0.0006 Å
• c: 15.6519 ± 0.0006 Å
• α: 90°
• β: 95.797 ± 0.003°
• γ: 90°
• Cell volume: 5139 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No