Information card for entry 7116006

Structure parameters

• Formula: C33 H39 N5 O5
• Calculated formula: C33 H39 N5 O5
• SMILES: O=C1NC(=NC(=O)C1(CCCC)CCCC)NC(=O)Nc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• Title of publication: Organic mixed valency in quadruple hydrogen-bonded triarylamine dimers bearing ureido pyrimidinedione moieties
• Authors of publication: Keishiro Tahara; Tetsufumi Nakakita; Shohei Katao; Jun-ichi Kikuchi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15071
• a: 10.6611 ± 0.0004 Å
• b: 10.8302 ± 0.0003 Å
• c: 14.7696 ± 0.0004 Å
• α: 100.517 ± 0.0007°
• β: 110.992 ± 0.0007°
• γ: 91.6911 ± 0.0007°
• Cell volume: 1557.01 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No