Information card for entry 4103266

Structure parameters

• Formula: C40 H24 N10
• Calculated formula: C40 H24 N10
• SMILES: c1cnccc1C1=C(C(C(=C(N1)c1ccncc1)C#N)c1ccc(C2C(=C(c3ccncc3)NC(=C2C#N)c2ccncc2)C#N)cc1)C#N
• 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: 10.617 ± 0.003 Å
• b: 13.214 ± 0.004 Å
• c: 11.835 ± 0.003 Å
• α: 90°
• β: 91.952 ± 0.006°
• γ: 90°
• Cell volume: 1659.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No