Information card for entry 2311924

Structure parameters

• Chemical name: Hydroxytropylium chloride
• Formula: C7 H7 Cl O
• Calculated formula: C7 H7 Cl O
• SMILES: [Cl-].[OH+]=C1C=CC=CC=C1
• Title of publication: Hydroxytropylium chloride: the first crystal structure of an unfunctionalized hydroxytropylium ion.
• Authors of publication: Jandl, Christian; Pöthig, Alexander
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 810 - 813
• a: 4.8622 ± 0.0003 Å
• b: 6.9718 ± 0.0004 Å
• c: 10.1539 ± 0.0005 Å
• α: 90°
• β: 98.727 ± 0.003°
• γ: 90°
• Cell volume: 340.21 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No