Information card for entry 4122096

Structure parameters

• Formula: C52.5 H18 F20 N6 O5.5 Zn
• Calculated formula: C52.5 H14 F20 N6 O5.5 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: 11.871 ± 0.002 Å
• b: 13.856 ± 0.003 Å
• c: 17.697 ± 0.004 Å
• α: 100.09 ± 0.03°
• β: 107.95 ± 0.03°
• γ: 97.64 ± 0.03°
• Cell volume: 2671.5 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No