Information card for entry 1514876

Structure parameters

• Formula: C44 H52 N6 O9
• Calculated formula: C44 H52 N6 O9
• SMILES: CCCCCCn1c2cc3OCCCCCCOc4cccc5c4C(=O)c4c(c(OCCCCCCN6C(=O)N=c1c(nc2cc3)C6=O)ccc4)C5=O.NC=O.NC=O
• Title of publication: Tuning photoinduced processes of covalently bound isoalloxazine and anthraquinone bichromophores.
• Authors of publication: Farrán, Angeles; Mohanraj, John; Clarkson, Guy J.; Claramunt, Rosa M.; Herranz, Fernando; Accorsi, Gianluca
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2013
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 813 - 822
• a: 13.322 ± 0.004 Å
• b: 13.735 ± 0.004 Å
• c: 14.199 ± 0.004 Å
• α: 67.748 ± 0.005°
• β: 63.947 ± 0.005°
• γ: 64.564 ± 0.005°
• Cell volume: 2049.2 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No