Information card for entry 4306337

Structure parameters

• Common name: H~2~DADP^Ph,iPr^Br^.^H~2~O^.^3CHCl~3~
• Formula: C26 H32 Br Cl9 N4 O3
• Calculated formula: C26 H32 Br Cl9 N4 O3
• Title of publication: Diamidodipyrrins: Versatile Bipyrrolic Ligands with Multiple Metal Binding Modes
• Authors of publication: Van S. Thoi; Jay R. Stork; Edwards T. Niles; Ezra C. Depperman; David L. Tierney; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10533 - 10541
• a: 13.987 ± 0.003 Å
• b: 20.692 ± 0.005 Å
• c: 25.444 ± 0.006 Å
• α: 90°
• β: 94.605 ± 0.005°
• γ: 90°
• Cell volume: 7340 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No