Information card for entry 4120331

Structure parameters

• Formula: C14 H10 Cl2 N2 O3
• Calculated formula: C14 H10 Cl2 N2 O3
• SMILES: ClC1=C(Cl)C(=O)[C@](C(=C1O)C#N)([C@@H]1C(=O)CCCC1)C#N.ClC1=C(Cl)C(=O)[C@@](C(=C1O)C#N)([C@H]1C(=O)CCCC1)C#N
• Title of publication: Manifestation of Polar Reaction Pathways of 2,3-Dichloro-5,6-dicyano-p-benzoquinone
• Authors of publication: Xingwei Guo; Herbert Mayr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12377 - 12387
• a: 14.0747 ± 0.0005 Å
• b: 6.6201 ± 0.0002 Å
• c: 15.0699 ± 0.0006 Å
• α: 90°
• β: 93.3281 ± 0.0018°
• γ: 90°
• Cell volume: 1401.78 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No