Information card for entry 4025279

Structure parameters

• Formula: C43 H39 N5 O3 Zn
• Calculated formula: C43 H39 N5 O3 Zn
• SMILES: [Zn]123([n]4c5C=C6C(CC(N36)=C3c6[n]2c(=C(c2n1c(C=c4cc5)cc2)c1c(cc(cc1C)C)C)cc6C(=O)N(C3=O)c1ccccc1)(C)C)[O]1CCCC1
• Title of publication: De Novo Synthesis of Long-Wavelength Absorbing Chlorin-13,15-dicarboximides
• Authors of publication: Marcin Ptaszek; Dorothée Lahaye; Michael Krayer; Chinnasamy Muthiah; Jonathan S. Lindsey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1659 - 1673
• a: 11.6918 ± 0.0003 Å
• b: 12.5912 ± 0.0006 Å
• c: 13.593 ± 0.0003 Å
• α: 100.001 ± 0.002°
• β: 114.651 ± 0.001°
• γ: 99.178 ± 0.002°
• Cell volume: 1729.89 ± 0.11 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: 0.08
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No