Information card for entry 4027965

Structure parameters

• Formula: C53 H50 Cl3 N4 O3 P
• Calculated formula: C53 H50 Cl3 N4 O3 P
• Title of publication: 3-(Dialkoxyphosphoryl)-N-confused Phlorin and Porphyrin. Synthesis, Stereochemistry, and Coordination Properties
• Authors of publication: Bin Liu; Xiaofang Li; Xin Xu; Marcin Stępień; Piotr J. Chmielewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1354 - 1364
• a: 9.708 ± 0.003 Å
• b: 15.036 ± 0.002 Å
• c: 16.37 ± 0.004 Å
• α: 91.375 ± 0.015°
• β: 97.32 ± 0.02°
• γ: 91.426 ± 0.015°
• Cell volume: 2368.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2518
• Residual factor for significantly intense reflections: 0.1156
• Weighted residual factors for significantly intense reflections: 0.3018
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.558
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No