Information card for entry 1550661

Structure parameters

• Formula: C32 H26 Br0.8 Cl1.2 N2 O2
• Calculated formula: C32 H26 Br0.806 Cl1.194 N2 O2
• SMILES: Clc1c(O)cc(O)c(Cl)c1.n1ccc(cc1)C1C(c2ccccc2)C(c2ccncc2)C1c1ccccc1
• 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: 18.9449 ± 0.0008 Å
• b: 9.4629 ± 0.0004 Å
• c: 14.4914 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.93 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No