Information card for entry 2009408

Structure parameters

• Common name: tetramethyloxaheptanedinitrile
• Chemical name: 2,2,6,6-tetramethyl-4-oxaheptanedinitrile
• Formula: C10 H16 N2 O
• Calculated formula: C10 H16 N2 O
• SMILES: N#CC(COCC(C#N)(C)C)(C)C
• Title of publication: Structure of 2,2,6,6-tetramethyl-4-oxaheptanedinitrile
• Authors of publication: Ferguson, George; Gallagher, John F.; McAlees, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 77 - 78
• a: 6.6495 ± 0.0004 Å
• b: 9.8627 ± 0.0007 Å
• c: 17.6172 ± 0.0012 Å
• α: 90°
• β: 91.286 ± 0.005°
• γ: 90°
• Cell volume: 1155.08 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.227
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No