Information card for entry 4116882

Structure parameters

• Chemical name: (Cl-por)(Bu4NBr)0.83.3(DMSO)
• Formula: C91.32 H97.98 Br0.83 Cl4 N12.83 O7 S3
• Calculated formula: C91.3276 H97.987 Br0.833 Cl4 N12.833 O7 S3
• Title of publication: Neutral Ligands for Selective Chloride Anion Complexation: (α,α,α,α)-5,10,15,20-Tetrakis(2-(arylurea)phenyl)porphyrins
• Authors of publication: Raymond C. Jagessar; Maoyu Shang; W. Robert Scheidt; Dennis H. Burns
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 11684 - 11692
• a: 15.349 ± 0.002 Å
• b: 17.651 ± 0.002 Å
• c: 18.949 ± 0.002 Å
• α: 93.92 ± 0.02°
• β: 96.969 ± 0.012°
• γ: 115.655 ± 0.008°
• Cell volume: 4551.4 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections: 0.218
• Weighted residual factors for significantly intense reflections: 0.1759
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No