Information card for entry 7102461

Structure parameters

• Common name: bis(tetra-n-butylammonium) croconate-1,3-dimethylurea (1/3)
• Chemical name: bis(tetra-n-butylammonium) croconate-1,3-dimethylurea (1/3)
• Formula: C46 H96 N8 O8
• Calculated formula: C46 H96 N8 O8
• SMILES: C1(=O)C(=O)C(=O)C([O-])=C1[O-].C(=O)(NC)NC.C(=O)(NC)NC.C([N+](CCCC)(CCCC)CCCC)CCC.C(=O)(NC)NC.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: Stabilization of D5h and C2v valence tautomers of the croconate dianion.
• Authors of publication: Lam, Chi-Keung; Cheng, Mei-Fun; Li, Chi-Lun; Zhang, Jie-Peng; Chen, Xiao-Ming; Li, Wai-Kee; Mak, Thomas C W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 448 - 449
• a: 25.211 ± 0.004 Å
• b: 13.5697 ± 0.0019 Å
• c: 15.775 ± 0.002 Å
• α: 90°
• β: 93.204 ± 0.018°
• γ: 90°
• Cell volume: 5388.4 ± 1.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No