Information card for entry 4103036

Structure parameters

• Formula: C24 H30 N4 O4
• Calculated formula: C24 H30 N4 O4
• SMILES: O=C1C(=N\C=C/2N(C)C3C[C@@H]4CC2C[C@@H](C4)C3)/c2c(nccc2)c2ncccc12.O.O.O.O=C1C(=N\C=C/2N(C)C3C[C@H]4CC2C[C@H](C4)C3)/c2c(nccc2)c2ncccc12.O.O.O
• Title of publication: A Solution- and Solid-State Investigation of Medium Effects on Charge Separation in Metastable Photomerocyanines
• Authors of publication: Dinesh G. Patel; Michelle M. Paquette; Roni A. Kopelman; Werner Kaminsky; Michael J. Ferguson; Natia L. Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12568 - 12586
• a: 6.6536 ± 0.0012 Å
• b: 16.165 ± 0.003 Å
• c: 20.809 ± 0.004 Å
• α: 90°
• β: 93.277 ± 0.002°
• γ: 90°
• Cell volume: 2234.5 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No