Information card for entry 8101787

Structure parameters

• Chemical name: 1-chloromethyl-1,4,7-trimethyl-triazonan-1-ium chloride ethanol solvate
• Formula: C12 H29 Cl2 N3 O
• Calculated formula: C12 H29 Cl2 N3 O
• Title of publication: Crystal structures of dichloromethane solvate and ethanol solvate of 1-chloromethyl-1,4,7-trimethyltriazonan-1-ium chloride, (C~10~H~23~N~3~Cl) Cl · CH~2~Cl~2~, (C~10~H~23~N~3~Cl)Cl · C~2~H~5~OH
• Authors of publication: R. D. Ernst; B. G. Harvey; O. J. Oteri; A. M. Arif
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 373 - 375
• a: 9.3788 ± 0.0002 Å
• b: 25.5188 ± 0.0009 Å
• c: 13.8489 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3314.54 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: C 2 c b
• Hall space group symbol: C -2ac 2
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No