Information card for entry 4122095

Structure parameters

• Formula: C49.5 H11.5 F20 N6 O4 Zn
• Calculated formula: C49.5 H11.5 F20 N6 O4 Zn
• Title of publication: Porphodilactones as Synthetic Chlorophylls: Relative Orientation of β-Substituents on a Pyrrolic Ring Tunes NIR Absorption.
• Authors of publication: Ke, Xian-Sheng; Chang, Yi; Chen, Jia-Zhen; Tian, Jiangwei; Mack, John; Cheng, Xin; Shen, Zhen; Zhang, Jun-Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 27
• Pages of publication: 9598 - 9607
• a: 14.8972 ± 0.0006 Å
• b: 16.7644 ± 0.0008 Å
• c: 37.8928 ± 0.0016 Å
• α: 90°
• β: 91.327 ± 0.004°
• γ: 90°
• Cell volume: 9460.9 ± 0.7 ų
• Cell temperature: 179.98 ± 0.16 K
• Ambient diffraction temperature: 179.98 ± 0.16 K
• Number of distinct elements: 6
• 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: 0.1126
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No