Information card for entry 2205634

Structure parameters

• Formula: C64 H94 Cl4 N8 O4
• Calculated formula: C64 H94 Cl4 N8 O4
• SMILES: c1ccccc1NC(=O)c1c(Cl)c(c([n-]1)C(=O)NCc1ccc(CNC(=O)c2[n-]c(C(=O)Nc3ccccc3)c(c2Cl)Cl)cc1)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: 4-Aminomethyl-phenylamino-bis-(3,4-dichloro-5-phenylcarbamoyl-1<i>H</i>-pyrrole-2-carboxamide) tetrabutylammonium salt
• Authors of publication: Light, Mark E.; Gale, Philip A.; Navakhun, Korakot; Maynard-Smith, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1302 - o1303
• a: 9.524 ± 0.002 Å
• b: 10.363 ± 0.003 Å
• c: 17.056 ± 0.004 Å
• α: 78.293 ± 0.011°
• β: 88.733 ± 0.014°
• γ: 80.136 ± 0.014°
• Cell volume: 1623.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.2189
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes