Information card for entry 4025280

Structure parameters

• Formula: C72 H90 N8 O12 S4
• Calculated formula: C72 H81 N8 O12 S4
• Title of publication: Synthesis of Heteroatom Substituted Naphthoporphyrazine Derivatives with Near-Infrared Absorption and Emission
• Authors of publication: Evan R. Trivedi; Sangwan Lee; Hong Zong; Carl M. Blumenfeld; Anthony G. M. Barrett; Brian M. Hoffman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1799 - 1802
• a: 15.334 ± 0.003 Å
• b: 15.813 ± 0.003 Å
• c: 16.34 ± 0.003 Å
• α: 110.305 ± 0.003°
• β: 95.406 ± 0.003°
• γ: 105.033 ± 0.003°
• Cell volume: 3513.7 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1585
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No