Information card for entry 2100617

Structure parameters

• Formula: C14 H14 Cl N O6
• Calculated formula: C14 H14 Cl N O6
• SMILES: Clc1ccc(NC(=O)/C(=C(\O)CC(=O)OC)C(=O)OC)cc1
• Title of publication: π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs)
• Authors of publication: V. Bertolasi; L. Pretto; G. Gilli; P. Gilli
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 850 - 863
• a: 5.6849 ± 0.0001 Å
• b: 9.028 ± 0.0002 Å
• c: 14.8742 ± 0.0004 Å
• α: 74.923 ± 0.001°
• β: 83.543 ± 0.002°
• γ: 71.815 ± 0.002°
• Cell volume: 699.89 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No