Information card for entry 4103263

Structure parameters

• Formula: C76 H68 N12 O2
• Calculated formula: C76 H68 N12 O2
• SMILES: C1(=C(C(C(=C(c2ccncc2)N1)C#N)c1ccc(C2C(=C(c3ccncc3)NC(=C2C#N)c2ccncc2)C#N)cc1)C#N)c1ccncc1.c1ccccc1.c1ccccc1.c1ccccc1.C(=O)N(C)C.c1ccccc1.c1ccccc1.C(=O)N(C)C
• 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: 8.372 ± 0.0014 Å
• b: 12.087 ± 0.002 Å
• c: 16.072 ± 0.003 Å
• α: 87.336 ± 0.003°
• β: 88.089 ± 0.003°
• γ: 79.577 ± 0.003°
• Cell volume: 1597.3 ± 0.5 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: 0.0798
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No