Information card for entry 7115055

Structure parameters

• Common name: bis(tetra-n-butyl)ammonium rhodizonate-phenylurea (1/4)
• Formula: C66 H104 N10 O10
• Calculated formula: C66 H104 N10 O10
• SMILES: O=C1C([O-])=C([O-])C(=O)C(=O)C1=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(N)Nc1ccccc1.O=C(N)Nc1ccccc1.O=C(N)Nc1ccccc1.O=C(N)Nc1ccccc1
• Title of publication: Rhodizonate and croconate dianions as divergent hydrogen-bond acceptors in the self-assembly of supramolecular structures
• Authors of publication: Lam, Chi-Keung; Mak, Thomas C. W.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1568
• a: 8.9555 ± 0.0006 Å
• b: 13.1902 ± 0.0009 Å
• c: 31.649 ± 0.002 Å
• α: 85.813 ± 0.002°
• β: 82.838 ± 0.002°
• γ: 73.879 ± 0.002°
• Cell volume: 3560.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1396
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No