Information card for entry 1513309

Structure parameters

• Formula: C41 H34 N4 O2 S
• Calculated formula: C41 H30 N4 O2 S
• SMILES: s1c(ccc1c1nc(c(n1)c1ccccc1)c1ccccc1)c1nc(c(n1)c1ccccc1)c1ccccc1.O.O.c1(ccccc1)C
• Title of publication: Preparation, Properties, and Reduction of Heteroaromatic Quinoids with 1,4-Diazacyclopentadien-2-ylidene Terminals
• Authors of publication: Kozaki, Masatoshi; Isoyama, Asuka; Akita, Kogen; Okada, Keiji
• Journal of publication: Organic Letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 115 - 118
• a: 38.544 ± 0.022 Å
• b: 8.2161 ± 0.0039 Å
• c: 26.46 ± 0.015 Å
• α: 90°
• β: 120.605 ± 0.009°
• γ: 90°
• Cell volume: 7212 ± 7 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No