Information card for entry 7239570

Structure parameters

• Formula: C17 H18 N Na O4.5
• Calculated formula: C17 H18 N Na O4.5
• SMILES: c12c(cccc2)C(C)(C)/C(N1CC)=C\C1=C(C(C1=O)=O)[O-].[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: 8.81 ± 0.004 Å
• b: 12.003 ± 0.005 Å
• c: 17.977 ± 0.008 Å
• α: 82.678 ± 0.014°
• β: 86.66 ± 0.017°
• γ: 74.635 ± 0.014°
• Cell volume: 1817.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0986
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No