Information card for entry 4513723

Structure parameters

• Formula: C21 H10 N6 O6 Ru S3
• Calculated formula: C21 H10 N6 O6 Ru S3
• SMILES: [Ru]12([n]3ccc(cc3c3[n]1c(cc(c3)C(=O)[O-])c1[n]2ccc(c1)C(=O)O)C(=O)O)(N=C=S)(N=C=S)N=C=S
• Title of publication: Discovery of Black Dye Crystal Structure Polymorphs: Implications for Dye Conformational Variation in Dye-Sensitized Solar Cells.
• Authors of publication: Cole, Jacqueline M.; Low, Kian Sing; Gong, Yun
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2015
• Journal volume: 7
• Journal issue: 50
• Pages of publication: 27646 - 27653
• a: 12.972 ± 0.007 Å
• b: 23.853 ± 0.012 Å
• c: 19.296 ± 0.009 Å
• α: 90°
• β: 101.487 ± 0.009°
• γ: 90°
• Cell volume: 5851 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No