Information card for entry 1506814

Structure parameters

• Formula: C3 H5 Cl2 N O
• Calculated formula: C3 H5 Cl2 N O
• Title of publication: Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions inN-Methyldichloroacetamide
• Authors of publication: Hinchley, Sarah L.; Robertson, Heather E.; McLachlan, Lorna J.; Morrison, Carole A.; Rankin, David W. H.; Simpson, Stephen J.; Thomas, Emrys W.
• Journal of publication: The Journal of Physical Chemistry A
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 1
• Pages of publication: 185
• a: 9.4889 ± 0.0009 Å
• b: 8.3221 ± 0.0006 Å
• c: 7.718 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 609.47 ± 0.08 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No