Information card for entry 4024680

Structure parameters

• Formula: C22 H16 Br2 N4 Zn
• Calculated formula: C22 H16 Br2 N4 Zn
• SMILES: [Zn]123n4c5C=C6C(CC(=[N]36)C=c3n2c(=Cc2[n]1c(=Cc4c(c5)Br)cc2)cc3Br)(C)C
• Title of publication: Synthesis and Photochemical Properties of 12-Substituted versus 13-Substituted Chlorins
• Authors of publication: Olga Mass; Marcin Ptaszek; Masahiko Taniguchi; James R. Diers; Hooi Ling Kee; David F. Bocian; Dewey Holten; Jonathan S. Lindsey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5276 - 5289
• a: 7.5931 ± 0.0002 Å
• b: 11.5663 ± 0.0004 Å
• c: 11.808 ± 0.0004 Å
• α: 100.717 ± 0.0018°
• β: 91.5492 ± 0.0018°
• γ: 108.88 ± 0.0018°
• Cell volume: 959.87 ± 0.05 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No