Information card for entry 1516484

Structure parameters

• Formula: C34 H46 N7 O8
• Calculated formula: C34 H41 N7 O8
• SMILES: COC(=O)/C=C/c1ccc(cc1)N=c1[N]C([N]C(=N1)OC(C)C)=Nc1ccc(cc1)C(C)(C)C.C1(=O)C(C(=O)NC(=O)N1)(CC)CC.O
• Title of publication: Supramolecular control of [2 + 2] photodimerization via hydrogen bonding
• Authors of publication: Darcos, Vincent; Griffith, Kirsten; Sallenave, Xavier; Desvergne, Jean-Pierre; Guyard-Duhayon, Carine; Hasenknopf, Bernold; Bassani, Dario M.
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2003
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1152 - 1161
• a: 11.154 ± 0.004 Å
• b: 12.559 ± 0.002 Å
• c: 14.72 ± 0.013 Å
• α: 73.76 ± 0.04°
• β: 74.41 ± 0.06°
• γ: 82.1 ± 0.02°
• Cell volume: 1902.6 ± 1.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2604
• Residual factor for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections: 0.2282
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No