Information card for entry 4024603

Structure parameters

• Formula: C38 H32 D12 N4 O4 S2
• Calculated formula: C38 H44 N4 O4 S2
• SMILES: C1(=O)NCc2ccc(C3C(c4ccc(CN1)cc4)C1C3c3ccc(CNC(=O)NCc4ccc1cc4)cc3)cc2.O=S(C)C.O=S(C)C
• Title of publication: Control of the Intramolecular [2+2] Photocycloaddition in a Bis-Stilbene Macrocycle
• Authors of publication: Yuewen Xu; Mark D. Smith; Jeanette A. Krause; Linda S. Shimizu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4874 - 4877
• a: 7.934 ± 0.002 Å
• b: 9.003 ± 0.003 Å
• c: 12.354 ± 0.003 Å
• α: 82.598 ± 0.004°
• β: 73.657 ± 0.004°
• γ: 89.266 ± 0.004°
• Cell volume: 839.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No