Information card for entry 7102460

Structure parameters

• Common name: bis(tetra-n-propylammonium) croconate-urea-water (1/3/8)
• Chemical name: bis(tetra-n-propylammonium) croconate-urea-water (1/3/8)
• Formula: C32 H84 N8 O16
• Calculated formula: C32 H84 N8 O16
• 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: 33.3992 ± 0.0017 Å
• b: 16.2615 ± 0.0008 Å
• c: 17.7104 ± 0.0009 Å
• α: 90°
• β: 104.21 ± 0.001°
• γ: 90°
• Cell volume: 9324.6 ± 0.8 ų
• Cell temperature: 293 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No