Information card for entry 1519522

Structure parameters

• Formula: C34 H48 Cl2 N4 O2
• Calculated formula: C34 H48 Cl2 N4 O2
• SMILES: c1ccccc1NC(=O)c1c(c(c(C(=O)Nc2ccccc2)[n-]1)Cl)Cl.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Tetrabutylammonium N,N'-diphenyl-3,4-dichloropyrrolate-2,5-dicarboxamide
• Authors of publication: Shi, A. J.; Hursthouse, Michael B.; Light, Mark E.; Carniolo, S.; Gale, Phil A.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 53
• a: 13.2385 ± 0.0004 Å
• b: 16.9228 ± 0.0005 Å
• c: 15.0678 ± 0.0004 Å
• α: 90°
• β: 99.944 ± 0.002°
• γ: 90°
• Cell volume: 3324.96 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No