Information card for entry 7215804

Structure parameters

• Formula: C23 H22 N4 O9
• Calculated formula: C23 H22 N4 O9
• SMILES: O(c1ccc(/C=C/c2cc[n+](cc2)CC)cc1OC)C.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• 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: 14.2243 ± 0.001 Å
• b: 14.419 ± 0.0009 Å
• c: 22.4404 ± 0.0015 Å
• α: 90°
• β: 104.933 ± 0.004°
• γ: 90°
• Cell volume: 4447.1 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.111
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No