Information card for entry 1540457

Structure parameters

• Formula: C31 H56 Cl2 N10
• Calculated formula: C31 H56 Cl1.9999 N10
• Title of publication: s-Heptazine oligomers: promising structural models for graphitic carbon nitride
• Authors of publication: Zambon, A.; Mouesca, J.-M.; Gheorghiu, C.; Bayle, P. A.; Pécaut, J.; Claeys-Bruno, M.; Gambarelli, S.; Dubois, L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 945
• a: 5.8762 ± 0.0009 Å
• b: 23.96 ± 0.002 Å
• c: 12.4969 ± 0.0012 Å
• α: 90°
• β: 91.956 ± 0.01°
• γ: 90°
• Cell volume: 1758.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No