Information card for entry 1550660

Structure parameters

• Formula: C32 H26 Br1.25 Cl0.75 N2 O2
• Calculated formula: C32 H26 Br1.236 Cl0.764 N2 O2
• SMILES: Brc1c(O)cc(O)c(Br)c1.n1ccc(cc1)/C=C/c1ccccc1.n1ccc(cc1)/C=C/c1ccccc1
• Title of publication: Regioselective photoreactions within a series of mixed co-crystals containing isosteric dihalogenated resorcinols with 4-stilbazole.
• Authors of publication: Grobelny, Anna L.; Rath, Nigam P.; Groeneman, Ryan H.
• 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: 5
• Pages of publication: 989 - 992
• a: 10.912 ± 0.0017 Å
• b: 10.9997 ± 0.0017 Å
• c: 11.6021 ± 0.0018 Å
• α: 91.68 ± 0.008°
• β: 97.459 ± 0.008°
• γ: 91.733 ± 0.008°
• Cell volume: 1379.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No