Information card for entry 4103264

Structure parameters

• Formula: C76 H68 N12 O2
• Calculated formula: C76 H68 N12 O2
• SMILES: c1nccc(c1)C1=C(C(C(=C(c2ccncc2)N1)C#N)c1ccc(C2C(=C(c3ccncc3)NC(=C2C#N)c2ccncc2)C#N)cc1)C#N.N(C=O)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.N(C=O)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Exceptional Thermal Stability in a Supramolecular Organic Framework: Porosity and Gas Storage
• Authors of publication: Wenbin Yang; Alex Greenaway; Xiang Lin; Ryotaro Matsuda; Alexander J. Blake; Claire Wilson; William Lewis; Peter Hubberstey; Susumu Kitagawa; Neil R. Champness; Martin Schröder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14457 - 14469
• a: 8.3803 ± 0.0009 Å
• b: 12.1013 ± 0.0012 Å
• c: 16.1017 ± 0.0016 Å
• α: 87.352 ± 0.002°
• β: 88.209 ± 0.002°
• γ: 79.709 ± 0.002°
• Cell volume: 1604.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No