Information card for entry 4027052

Structure parameters

• Formula: C63.5 H45.5 Cl8.5 N6 O2
• Calculated formula: C63.5 H45.5 Cl8.5 N6 O2
• Title of publication: 1,3-Dipolar Cycloaddition of 2,6-Dichlorobenzonitrile Oxide to 2-Methyl-N-confused Porphyrin. Regio- and Stereoselective Synthesis and Structural Characterization of 2-Aza-21-carbabacteriochlorin and Resolution of 2-Aza-21-carbachlorin Enantiomers
• Authors of publication: Xiaofang Li; Bin Liu; Xianyong Yu; Pinggui Yi; Rongqiong Yi; Piotr J. Chmielewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2431 - 2440
• a: 12.1898 ± 0.0005 Å
• b: 27.885 ± 0.001 Å
• c: 17.4845 ± 0.0007 Å
• α: 90°
• β: 102.235 ± 0.004°
• γ: 90°
• Cell volume: 5808.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No