Information card for entry 7240464

Structure parameters

• Chemical name: Methyl2,6-dinitrobenzoate bis HBF4 salt
• Formula: C8 H12 B2 F8 N2 O2
• Calculated formula: C8 H12 B2 F8 N2 O2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C(OC)c1c([NH3+])cccc1[NH3+]
• Title of publication: N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives.
• Authors of publication: Wallis, John D.; Garner, Alun Christopher; Yang, Songjie
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.1001 ± 0.0004 Å
• b: 10.8475 ± 0.0007 Å
• c: 16.4165 ± 0.0011 Å
• α: 90°
• β: 94.379 ± 0.006°
• γ: 90°
• Cell volume: 1260.68 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No