Information card for entry 7118186

Structure parameters

• Formula: C12 H14 N6 O6
• Calculated formula: C12 H14 N6 O6
• SMILES: O(C(=O)c1cn(nn1)C(n1nnc(c1)C(=O)OC)C(=O)OCC)C
• Title of publication: Synthesis of geminal bis- and tristriazoles: exploration of unconventional azide chemistry.
• Authors of publication: Erhardt, Hellmuth; Mohr, Fabian; Kirsch, Stefan F.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 545 - 548
• a: 9.22642 ± 0.00018 Å
• b: 9.71725 ± 0.00018 Å
• c: 18.0546 ± 0.0004 Å
• α: 90°
• β: 101.605 ± 0.0019°
• γ: 90°
• Cell volume: 1585.6 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No