Information card for entry 1551571

Structure parameters

• Formula: C12 H28 Cl N S4
• Calculated formula: C12 H28 Cl N S4
• SMILES: [Cl-].S(CC)CCSCC[NH2+]CCSCCSCC
• Title of publication: Crystal Structure of 9-Aza-3,6,12,15-tetrathiaheptadecane Hydrochloride
• Authors of publication: TOYAMA, Mari; ISONO, Takumi; ICHIYAMA, Atsushi; CHAYAMA, Kenji
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 7
• a: 4.84742 ± 0.00017 Å
• b: 10.3753 ± 0.0003 Å
• c: 36.4017 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.77 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No