Information card for entry 7058334

Structure parameters

• Common name: ZW50 Pd-DHDP
• Formula: C30 H36 Br2 N4 O4 Pd
• Calculated formula: C30 H36 Br2 N4 O4 Pd
• 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: 13.0158 ± 0.0003 Å
• b: 8.1799 ± 0.0002 Å
• c: 14.3232 ± 0.0003 Å
• α: 90°
• β: 94.106 ± 0.0009°
• γ: 90°
• Cell volume: 1521.05 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No