Information card for entry 7109184

Structure parameters

• Formula: C28.66667 H30 N6 O3.33333
• Calculated formula: C28.6667 H24.6667 N6 O3.33333
• SMILES: C1(C(C(C1c1ccncc1)c1nc2c(cccc2)[nH]1)c1ccncc1)c1[nH]c2c(cccc2)n1.CO.O.O.O
• Title of publication: Does crystal or gel matter to stereochemistry of a reaction? Silver complexation-promoted solid-state [2+2] reaction of an unsymmetrical olefin
• Authors of publication: Suman Samai; Prabir Ghosha; Kumar Biradha
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4181
• a: 12.2782 ± 0.0016 Å
• b: 13.2135 ± 0.0017 Å
• c: 14.5513 ± 0.0018 Å
• α: 112.161 ± 0.004°
• β: 90.663 ± 0.004°
• γ: 112.966 ± 0.004°
• Cell volume: 1977.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No