Information card for entry 1540458

Structure parameters

• Formula: C60 H91 N21 O4
• Calculated formula: C60 H91 N21 O4
• SMILES: O=N(=O)c1ccccc1.O=N(=O)c1ccccc1.n1c2nc(nc3nc(nc(n23)nc1N(c1nc2nc(nc3nc(nc(n1)n23)N(CC(C)C)CC(C)C)N(CC(C)C)CC(C)C)CCCC)N(CC(C)C)CC(C)C)N(CC(C)C)CC(C)C
• 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: 21.414 ± 0.0019 Å
• b: 11.9388 ± 0.0009 Å
• c: 25.308 ± 0.002 Å
• α: 90°
• β: 96.333 ± 0.008°
• γ: 90°
• Cell volume: 6430.7 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1552
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No