Information card for entry 2205633

Structure parameters

• Formula: C66 H98 Cl6 N10 O4
• Calculated formula: C66 H98 Cl6 N10 O4
• Title of publication: 1,4-Phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1<i>H</i>-pyrrole-2-carboxamide) bis(tetrabutylammonium chloride) acetonitrile disolvate
• Authors of publication: Light, Mark E.; Gale, Philip A.; Navakhun, Korakot
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1300 - o1301
• a: 8.572 ± 0.0002 Å
• b: 21.1088 ± 0.0005 Å
• c: 19.352 ± 0.0006 Å
• α: 90°
• β: 93.556 ± 0.001°
• γ: 90°
• Cell volume: 3494.9 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes