Information card for entry 4116883

Structure parameters

• Chemical name: (Cl-por)(Bu4NBr)0.75 .5(Me2SO)
• Formula: C94.11 H107.25 Br0.75 Cl4 N12.76 O9 S5
• Calculated formula: C94.112 H107.252 Br0.757 Cl4 N12.757 O9 S5
• 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: 14.677 ± 0.003 Å
• b: 15.853 ± 0.002 Å
• c: 22.542 ± 0.002 Å
• α: 98.412 ± 0.014°
• β: 93.934 ± 0.007°
• γ: 106.595 ± 0.008°
• Cell volume: 4938.6 ± 1.3 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: 0.1679
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections: 0.2841
• Weighted residual factors for significantly intense reflections: 0.2276
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No