Information card for entry 7200174

Structure parameters

• Formula: C6 H6 N2 O5
• Calculated formula: C6 H6 N2 O5
• SMILES: [nH+]1ccc(cc1)C(=O)O.O=N(=O)[O-]
• Title of publication: In situ synthesis of 5-substituted-tetrazoles and metallosupramolecular co-ordination polymers
• Authors of publication: Yang, Wenbin; Lin, Xiang; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 67
• a: 6.659 ± 0.0008 Å
• b: 8.1864 ± 0.001 Å
• c: 14.14 ± 0.002 Å
• α: 90°
• β: 90.398 ± 0.002°
• γ: 90°
• Cell volume: 770.8 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.05
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No