Information card for entry 7211888

Structure parameters

• Common name: 2-(2-(2-(1,1-Dimethyl-5,6-dihydro-1H,4H-pyrrolo(3,2,1-ij) quinolin-2-ylidene)-ethylidene)-3-oxo-indan-1-ylidene) -malononitrile
• Chemical name: 2-{2-[2-(1,1-Dimethyl-5,6-dihydro-1H,4H-pyrrolo[3,2,1-ij] quinolin-2-ylidene)-ethylidene]-3-oxo-indan-1-ylidene} -malononitrile
• Formula: C27 H21 N3 O
• Calculated formula: C27 H21 N3 O
• Title of publication: Tailored merocyanine dyes for solution-processed BHJ solar cells
• Authors of publication: Bürckstümmer, Hannah; Kronenberg, Nils Michael; Gsänger, Marcel; Stolte, Matthias; Meerholz, Klaus; Würthner, Frank
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 240
• a: 8.1678 ± 0.0006 Å
• b: 21.9108 ± 0.0017 Å
• c: 23.0033 ± 0.0018 Å
• α: 90°
• β: 94.181 ± 0.001°
• γ: 90°
• Cell volume: 4105.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No