Information card for entry 4338110

Structure parameters

• Formula: C23 H19 Cl2 N O3
• Calculated formula: C23 H19 Cl2 N O3
• SMILES: c1(c(cccc1)NC(=O)c1cc(ccc1)CCl)COC(=O)c1cc(ccc1)CCl
• Title of publication: The synthesis of a corrole analogue of aquacobalamin (vitamin b12a) and its ligand substitution reactions.
• Authors of publication: Zipp, Caitlin F.; Michael, Joseph P.; Fernandes, Manuel A.; Mathura, Sadhna; Perry, Christopher B.; Navizet, Isabelle; Govender, Penny P.; Marques, Helder M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4418 - 4429
• a: 38.968 ± 0.004 Å
• b: 46.919 ± 0.005 Å
• c: 4.3266 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7910.5 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.2176
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No