Information card for entry 8101830

Structure parameters

• Common name: benzyltrimethylammonium dithiobenzoate
• Chemical name: benzyltrimethylammonium dithiobenzoate
• Formula: C17 H21 N S2
• Calculated formula: C17 H21 N S2
• SMILES: S=C([S-])c1ccccc1.C[N+](C)(C)Cc1ccccc1
• Title of publication: Crystal structure of benzyltrimethylammonium dithiobenzoate, [C~6~H~5~CH~2~N (CH~3~)~3~][C~6~H~5~CS~2~]
• Authors of publication: A. Mahjoub
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 473 - 474
• a: 9.3909 ± 0.0019 Å
• b: 10.769 ± 0.002 Å
• c: 31.959 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3232 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1807
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No