Information card for entry 7055628

Structure parameters

• Formula: C28 H34 N4
• Calculated formula: C28 H34 N4
• SMILES: c12=CC3=NC(=Cc4c(c(c(C=C5C(CC(=N5)C=c(c(c1C)C)[nH]2)(C)C)[nH]4)C)C)CC3(C)C
• Title of publication: Synthesis and photophysical characteristics of 2,3,12,13-tetraalkylbacteriochlorins
• Authors of publication: Zhang, Shaofei; Kim, Han-Je; Tang, Qun; Yang, Eunkyung; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5942
• a: 7.6659 ± 0.0013 Å
• b: 15.982 ± 0.003 Å
• c: 9.5235 ± 0.0015 Å
• α: 90°
• β: 92.263 ± 0.008°
• γ: 90°
• Cell volume: 1165.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No