Information card for entry 1513054

Structure parameters

• Common name: 4-(2-chloroethyl)morpholinium hydrochloride
• Formula: C6 H13 Cl2 N O
• Calculated formula: C6 H13 Cl2 N O
• SMILES: [Cl-].ClCC[NH+]1CCOCC1
• Title of publication: Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2013
• Journal volume: 1036
• Pages of publication: 226
• a: 7.022 ± 0.002 Å
• b: 8.236 ± 0.002 Å
• c: 8.684 ± 0.002 Å
• α: 63.397 ± 0.009°
• β: 85.326 ± 0.009°
• γ: 85.478 ± 0.009°
• Cell volume: 447.1 ± 0.2 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: 0.0537
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No