Information card for entry 4131113

Structure parameters

• Common name: 9
• Formula: C14 H11 N3
• Calculated formula: C14 H11 N3
• SMILES: n1(c(C#CC#Cc2ccc(cc2)N)ncc1)C
• Title of publication: Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers.
• Authors of publication: Kahlfuss, Christophe; Denis-Quanquin, Sandrine; Calin, Nathalie; Dumont, Elise; Garavelli, Marco; Royal, Guy; Cobo, Saioa; Saint-Aman, Eric; Bucher, Christophe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 46
• Pages of publication: 15234 - 15242
• a: 6.2739 ± 0.0002 Å
• b: 14.8717 ± 0.0004 Å
• c: 12.5805 ± 0.0004 Å
• α: 90°
• β: 101.478 ± 0.003°
• γ: 90°
• Cell volume: 1150.33 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0771
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No