Information card for entry 2225694

Structure parameters

• Chemical name: (1,4,7,10-Tetraoxacyclododecane)(trideuteroacetonitrile)lithium perchlorate
• Formula: C10 H16 Cl D3 Li N O8
• Calculated formula: C10 H19 Cl Li N O8
• SMILES: Cl(=O)(=O)(=O)[O-].[O]12[Li]34([O](CC1)CC[O]3CC[O]4CC2)[N]#CC
• Title of publication: (1,4,7,10-Tetraoxacyclododecane)(trideuteroacetonitrile)lithium perchlorate
• Authors of publication: Guzei, Ilia A.; Spencer, Lara C.; Xiao, Lingyun; Burnette, Ronald R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m440 - m441
• a: 12.1605 ± 0.0014 Å
• b: 12.6338 ± 0.0015 Å
• c: 19.87 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3052.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes