Information card for entry 1519832

Structure parameters

• Formula: C58 H90 Cl4 N8 O4
• Calculated formula: C58 H90 Cl4 N8 O4
• SMILES: Clc1c([n-]c(c1Cl)C(=O)NCCNC(=O)c1[n-]c(c(Cl)c1Cl)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Ethyl-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide). tetrabutylammonium
• Authors of publication: Navakhun, K.; Gale, Phil A.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 325
• a: 11.9582 ± 0.0002 Å
• b: 23.1506 ± 0.0003 Å
• c: 23.5489 ± 0.0004 Å
• α: 79.225 ± 0.001°
• β: 82.965 ± 0.001°
• γ: 75.447 ± 0.001°
• Cell volume: 6179.27 ± 0.17 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: 0.1288
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No