Information card for entry 4027526

Structure parameters

• Formula: C50 H41 Cl N4 O
• Calculated formula: C50 H41 Cl N4 O
• SMILES: Clc1c2nc(c1=C(c1ccc(C(=c3ccc(C(=c4ccc(=C2c2ccc(cc2)C)[nH]4)c2ccc(cc2)C)n3)c2ccc(cc2)C)[nH]1)c1ccc(cc1)C)OCC
• Title of publication: DDQ-Supported Alkoxylation of 2-Aza-21-carbaporphyrin and Noncatalyzed Transetherification of Its 3,21-Dialkoxy Derivatives
• Authors of publication: Xiaofang Li; Bin Liu; Xin Xu; Piotr J. Chmielewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8206 - 8219
• a: 9.4631 ± 0.001 Å
• b: 14.978 ± 0.0014 Å
• c: 15.1031 ± 0.0016 Å
• α: 69.754 ± 0.009°
• β: 80.705 ± 0.009°
• γ: 73.915 ± 0.009°
• Cell volume: 1924.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3536
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.635
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No