Information card for entry 4131114

Structure parameters

• Common name: 8
• Formula: C13 H14 I N O2
• Calculated formula: C13 H14 I N O2
• SMILES: IC#Cc1ccc(NC(=O)OC(C)(C)C)cc1
• 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: 5.3148 ± 0.0002 Å
• b: 13.4163 ± 0.0004 Å
• c: 19.5434 ± 0.0006 Å
• α: 90°
• β: 94.984 ± 0.003°
• γ: 90°
• Cell volume: 1388.27 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No