Information card for entry 4517061

Structure parameters

• Formula: C31 H26 N2 O4 S2
• Calculated formula: C31 H26 N2 O4 S2
• SMILES: C1(=O)C2=C(C(=O)N1C1CCC1)SC1=C(C(=O)N(C1=O)C1CCC1)S2.c1(c2ccccc2cc2ccccc12)C
• Title of publication: Cooperativity and Feedback Mechanisms in the Single-Crystal-to-Single-Crystal Solid-State Diels‒Alder Reaction of 9-Methylanthracene with Bis(N-cyclobutylimino)-1,4-dithiin
• Authors of publication: Khorasani, Sanaz; Fernandes, Manuel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5499
• a: 7.3823 ± 0.0003 Å
• b: 8.4674 ± 0.0003 Å
• c: 10.4894 ± 0.0004 Å
• α: 77.886 ± 0.001°
• β: 86.838 ± 0.002°
• γ: 87.937 ± 0.002°
• Cell volume: 639.9 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No