Information card for entry 7203943

Structure parameters

• Formula: C6 N6 O3
• Calculated formula: C6 N6 O3
• SMILES: o1nc(c(n1=O)C#N)c1onc(n1)C#N
• Title of publication: Monomer, dimers and trimers of cyanogen N-oxide, NC‒CN→O. An X-ray, FVT-MS/IR and theoretical investigation
• Authors of publication: Barbieux-Flammang, Monique; Vandevoorde, Séverine; Flammang, Robert; Wong, Ming Wah; Bibas, Hervé; Kennard, Colin H. L.; Wentrup, Curt
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 473
• a: 6.093 ± 0.003 Å
• b: 7.5041 ± 0.0008 Å
• c: 9.297 ± 0.004 Å
• α: 90°
• β: 108.35 ± 0.02°
• γ: 90°
• Cell volume: 403.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No