Information card for entry 4511346

Structure parameters

• Formula: C22 H22 Cl2 N2 O4
• Calculated formula: C22 H20 Cl2 N2 O4
• SMILES: c1(N(C)C)c2c(N(C)C)cccc2ccc1.C(=O)(O)c1cc(Cl)c(Cl)cc1C(=O)O
• Title of publication: From Proton Disorder to Proton Migration: A Continuum in the Hydrogen Bond of a Proton Sponge in the Solid State
• Authors of publication: Parkin, Andrew; Wozniak, Krzysztof; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1393
• a: 9.3059 ± 0.0004 Å
• b: 9.6606 ± 0.0003 Å
• c: 13.2242 ± 0.0006 Å
• α: 75.09 ± 0.002°
• β: 71.7689 ± 0.0016°
• γ: 70.562 ± 0.002°
• Cell volume: 1049.13 ± 0.07 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: 0.0896
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.1575
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8534
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No