Information card for entry 7215806

Structure parameters

• Formula: C41 H40 B N O2
• Calculated formula: C41 H40 B N O2
• SMILES: O(c1ccc(/C=C/c2cc[n+](cc2)CC)cc1OC)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Influence of the anion nature on styryl dye crystal packing and feasibility of the direct and back [2 + 2] photocycloaddition reactions without single crystal degradation
• Authors of publication: Kuz'mina, Lyudmila G.; Vedernikov, Artem I.; Churakov, Andrei V.; Lermontova, Elmira Kh.; Howard, Judith A. K.; Alfimov, Michael V.; Gromov, Sergey P.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 5364
• a: 8.9861 ± 0.0004 Å
• b: 9.0343 ± 0.0004 Å
• c: 40.1047 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3255.8 ± 0.2 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No