Information card for entry 7213110

Structure parameters

• Common name: crystal violet chloride
• Formula: C25 H48 Cl N3 O9
• Calculated formula: C25 H48 Cl N3 O9
• SMILES: [C+](c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C.O.O.O.[Cl-].O.O.O.O.O.O
• Title of publication: Crystal violet’s shoulder
• Authors of publication: Lovell, Scott; Marquardt, Brian J.; Kahr, Bart
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 2241
• a: 15.7087 ± 0.0004 Å
• b: 15.7087 ± 0.0004 Å
• c: 7.4783 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1598.14 ± 0.07 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No