Information card for entry 4131112

Structure parameters

• Common name: 13(H2O)2(Cl)2
• Formula: C25 H24 Cl2 N4 O2
• Calculated formula: C25 H24 Cl2 N4 O2
• SMILES: [Cl-].O.[Cl-].O.[n+]1(C)ccc(cc1)c1cc[n+](c2ccc(cc2)C#CC#Cc2n(C)ccn2)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: 6.5319 ± 0.0008 Å
• b: 11.448 ± 0.001 Å
• c: 16.5428 ± 0.0013 Å
• α: 75.624 ± 0.007°
• β: 83.288 ± 0.009°
• γ: 87.885 ± 0.009°
• Cell volume: 1190 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No