Information card for entry 7213111

Structure parameters

• Common name: crystal violet chloride
• Formula: C25 H32 Cl N3 O
• Calculated formula: C25 H32 Cl N3 O
• SMILES: C(=c1ccc(cc1)=[N+](C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C.[Cl-].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: 10.1887 ± 0.0005 Å
• b: 21.4842 ± 0.0011 Å
• c: 21.2594 ± 0.0006 Å
• α: 90°
• β: 94.374 ± 0.003°
• γ: 90°
• Cell volume: 4640 ± 0.4 ų
• Cell temperature: 161 ± 2 K
• Ambient diffraction temperature: 161 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1462
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No