Information card for entry 7239571

Structure parameters

• Formula: C32 H49 N Na O4.5
• Calculated formula: C32 H49 N Na O4.5
• SMILES: c12ccccc1C(C)(C)/C(N2CCCCCCCCCCCCCCCC)=C\C1=C([O-])C(=O)C1=O.OC.[Na+].O
• Title of publication: A study of dye anchoring points in half-squarylium dyes for dye-sensitized solar cells
• Authors of publication: Connell, Arthur; Holliman, Peter J.; Davies, Matthew L.; Gwenin, Christopher D.; Weiss, Sophie; Pitak, Mateusz B.; Horton, Peter N.; Coles, Simon J.; Cooke, Graeme
• Journal of publication: J. Mater. Chem. A
• Year of publication: 2014
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 4055
• a: 8.6755 ± 0.0007 Å
• b: 10.3795 ± 0.0008 Å
• c: 35.24 ± 0.003 Å
• α: 92.172 ± 0.002°
• β: 91.37 ± 0.002°
• γ: 99.956 ± 0.003°
• Cell volume: 3121.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1133
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.2473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No