Information card for entry 4024678

Structure parameters

• Formula: C24 H21 Br N4 O
• Calculated formula: C24 H21 Br N4 O
• SMILES: BrC1=C2N=C(C(C2)(C)C)C=c2[nH]c(=CC3=NC(=Cc4[nH]c1cc4C(=O)C)C=C3)cc2
• 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: 13.4761 ± 0.0009 Å
• b: 11.2751 ± 0.0007 Å
• c: 14.8026 ± 0.0008 Å
• α: 90°
• β: 116.863 ± 0.004°
• γ: 90°
• Cell volume: 2006.5 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No