Information card for entry 4027966

Structure parameters

• Formula: C52 H46 Cd Cl N4 O3 P
• Calculated formula: C52 H46 Cd Cl N4 O3 P
• SMILES: [Cd]123(Cl)[cH]4c5[nH]c(c4C(=c4ccc(C(=c6ccc(=C(c7ccc(=C5c5ccc(cc5)C)[n]37)c3ccc(cc3)C)n26)c2ccc(cc2)C)[n]14)c1ccc(cc1)C)P(=O)(OCC)OCC
• 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: 28.9133 ± 0.001 Å
• b: 11.6762 ± 0.0004 Å
• c: 31.8371 ± 0.0018 Å
• α: 90°
• β: 104.692 ± 0.004°
• γ: 90°
• Cell volume: 10396.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No