Information card for entry 2208387

Structure parameters

• Chemical name: N,N'-Bis(3-nitrophenyl)isophthalamide tetrabutylammonium chloride
• Formula: C36 H50 Cl N5 O6
• Calculated formula: C36 H50 Cl N5 O6
• SMILES: [Cl-].c1(cccc(c1)NC(=O)c1cc(ccc1)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: <i>N</i>,<i>N</i>'-Bis(3-nitrophenyl)isophthalamide tetrabutylammonium chloride
• Authors of publication: Light, Mark E.; Gale, Philip A.; Navakhun, Korakot
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1097 - o1098
• a: 11.6508 ± 0.0002 Å
• b: 26.039 ± 0.0004 Å
• c: 12.0569 ± 0.0002 Å
• α: 90°
• β: 96.753 ± 0.001°
• γ: 90°
• Cell volume: 3632.39 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No