Information card for entry 7216763

Structure parameters

• Formula: C33 H36 N2 O3
• Calculated formula: C33 H36 N2 O3
• SMILES: C(=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)/C=C(/C(=O)O)C#N
• Title of publication: Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells.
• Authors of publication: Cole, Jacqueline M.; Low, Kian Sing; Ozoe, Hiroaki; Stathi, Panagiota; Kitamura, Chitoshi; Kurata, Hiroyuki; Rudolf, Petra; Kawase, Takeshi
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 26684 - 26690
• a: 6.1664 ± 0.0003 Å
• b: 23.5787 ± 0.0009 Å
• c: 20.6871 ± 0.0007 Å
• α: 90°
• β: 99.961 ± 0.001°
• γ: 90°
• Cell volume: 2962.5 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• 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: 0.1492
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.3128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No