Information card for entry 4116884

Structure parameters

• Formula: C98 H116 Cl5 N13 O9 S5
• Calculated formula: C98 H116 Cl5 N13 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: 14.6619 ± 0.0006 Å
• b: 15.8465 ± 0.0014 Å
• c: 22.527 ± 0.003 Å
• α: 98.407 ± 0.015°
• β: 93.773 ± 0.007°
• γ: 107.029 ± 0.008°
• Cell volume: 4917.9 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections: 0.2298
• Weighted residual factors for significantly intense reflections: 0.1903
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No