Information card for entry 1556219

Structure parameters

• Formula: C9 H13 Cl N2 O
• Calculated formula: C9 H13 Cl N2 O
• SMILES: O.[Cl-].c1n(c2ccccc2[n+]1C)C
• Title of publication: Electrosynthesis of imidazolium carboxylates.
• Authors of publication: de Robillard, Guillaume; Devillers, Charles H.; Kunz, Doris; Cattey, Hélène; Digard, Eric; Andrieu, Jacques
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4410 - 4413
• a: 8.6471 ± 0.0003 Å
• b: 16.9091 ± 0.0007 Å
• c: 7.308 ± 0.0003 Å
• α: 90°
• β: 111.426 ± 0.002°
• γ: 90°
• Cell volume: 994.69 ± 0.07 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No