Information card for entry 4022906

Structure parameters

• Formula: C266.67 H220 Cl40 I2.67 N5.33 O32 P10.67
• Calculated formula: C266.5 H204.233 Cl39.5 I2.66667 N5.33333 O32 P10.6667
• Title of publication: Structure of a 4:1:4 Supramolecular Assembly of Neutral TiiiiPO Cavitands and Tetrakis(N-methylpyridinium)porphyrin Iodide
• Authors of publication: Rita De Zorzi; Béatrice Dubessy; Jean-Christophe Mulatier; Silvano Geremia; Lucio Randaccio; Jean-Pierre Dutasta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4528 - 4531
• a: 28.2853 ± 0.0012 Å
• b: 32.5755 ± 0.0008 Å
• c: 51.646 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 47587 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.3195
• Weighted residual factors for all reflections included in the refinement: 0.3519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.446
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No