Information card for entry 7058332

Structure parameters

• Common name: Fujita38-2
• Formula: C14 H16 Br N O4
• Calculated formula: C14 H16 Br N O4
• Title of publication: Annulated bacteriochlorins for near-infrared photophysical studies
• Authors of publication: Fujita, Hikaru; Jing, Haoyu; Krayer, Michael; Allu, Srinivasarao; Veeraraghavaiah, Gorre; Wu, Zhiyuan; Jiang, Jianbing; Diers, James R.; Magdaong, Nikki Cecil M.; Mandal, Amit K.; Roy, Arpita; Niedzwiedzki, Dariusz M.; Kirmaier, Christine; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7209
• a: 9.6116 ± 0.0005 Å
• b: 21.6883 ± 0.0012 Å
• c: 7.1486 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1490.19 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No