Information card for entry 4027727

Structure parameters

• Formula: C36 H40 N4 O5
• Calculated formula: C36 H40 N4 O5
• Title of publication: Synthesis, Photophysical and Electrochemistry of Near-IR Absorbing Bacteriochlorins Related to Bacteriochlorophylla
• Authors of publication: Andrei Kozyrev; Manivannan Ethirajan; Ping Chen; Kei Ohkubo; Byron C. Robinson; Kathleen M. Barkigia; Shunichi Fukuzumi; Karl M. Kadish; Ravindra K. Pandey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10260 - 10271
• a: 7.326 ± 0.001 Å
• b: 15.248 ± 0.001 Å
• c: 22.073 ± 0.001 Å
• α: 77.55 ± 0.01°
• β: 82.9 ± 0.01°
• γ: 76.99 ± 0.01°
• Cell volume: 2338.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No