Information card for entry 1550095

Structure parameters

• Formula: C22 H14 N2 O
• Calculated formula: C22 H14 N2 O
• SMILES: O=C1c2c(C3=Nc4ccccc4N(C3=C1)c1ccccc1)cccc2
• Title of publication: Rosindone revisited: a computational and photophysical study of 7-phenylbenzo[a]phenazine-5(7H)-one (PBP).
• Authors of publication: Sirbu, Dumitru; Wales, Rebecca; Geary, David R.; Waddell, Paul G.; Benniston, Andrew C.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2019
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 140 - 147
• a: 8.23403 ± 0.0001 Å
• b: 10.88902 ± 0.00013 Å
• c: 34.457 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3089.43 ± 0.07 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No