Information card for entry 1554075

Structure parameters

• Formula: C9 H10 Cl N O2
• Calculated formula: C9 H10 Cl N O2
• SMILES: Clc1ccc(cc1)CC([NH3+])C(=O)[O-]
• Title of publication: 35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles
• Authors of publication: Szell, Patrick M. J.; Bryce, David L.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 20
• Pages of publication: 11121
• a: 6.0602 ± 0.0004 Å
• b: 13.2376 ± 0.0007 Å
• c: 17.2213 ± 0.001 Å
• α: 88.871 ± 0.002°
• β: 85.214 ± 0.002°
• γ: 79.282 ± 0.002°
• Cell volume: 1352.69 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No