Information card for entry 7215803

Structure parameters

• Formula: C17 H21 F6 N O2 P
• Calculated formula: C17 H20 F6 N O2 P
• 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: 7.106 ± 0.002 Å
• b: 22.507 ± 0.007 Å
• c: 11.576 ± 0.003 Å
• α: 90°
• β: 90.143 ± 0.008°
• γ: 90°
• Cell volume: 1851.4 ± 0.9 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No