Information card for entry 4024601

Structure parameters

• Formula: C46 H54 N6 O2
• Calculated formula: C46 H54 N6 O2
• SMILES: C1(=O)N2CN(CN1Cc1ccc(cc1)C=Cc1ccc(cc1)CN1C(=O)N(CN(C1)C(C)(C)C)Cc1ccc(cc1)C=Cc1ccc(cc1)C2)C(C)(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: 12.5312 ± 0.0007 Å
• b: 9.2418 ± 0.0005 Å
• c: 17.3114 ± 0.0009 Å
• α: 90°
• β: 96.776 ± 0.001°
• γ: 90°
• Cell volume: 1990.84 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No