Information card for entry 7239575

Structure parameters

• Formula: C34 H38 N3 Na O3.5
• Calculated formula: C34 H38 N3 Na O3.5
• SMILES: O=C1C([O-])=C(/C=C2\C(c3c(ccc4ccccc34)N2CCCCCCCCCCCC)(C)C)C1=C(C#N)C#N.[Na+].O.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: 11.9454 ± 0.0011 Å
• b: 12.4652 ± 0.0011 Å
• c: 24.378 ± 0.002 Å
• α: 90.54 ± 0.02°
• β: 101.5 ± 0.02°
• γ: 118.1 ± 0.03°
• Cell volume: 3115.3 ± 1.1 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: 0.3242
• Residual factor for significantly intense reflections: 0.1277
• Weighted residual factors for significantly intense reflections: 0.3028
• Weighted residual factors for all reflections included in the refinement: 0.4276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No