Information card for entry 7004912

Structure parameters

• Common name: 1,2-bis(methylthiomethyl)benzene
• Chemical name: 1,2-bis(methylthiomethyl)benzene
• Formula: C10 H14 S2
• Calculated formula: C10 H14 S2
• SMILES: C(SC)c1c(CSC)cccc1
• Title of publication: Transition metal complexes with wide-angle dithio-, diseleno- and ditelluroethers: properties and structural systematics.
• Authors of publication: Levason, William; Nirwan, Manisha; Ratnani, Raju; Reid, Gillian; Tsoureas, Nikolaos; Webster, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 4
• Pages of publication: 439 - 448
• a: 15.004 ± 0.003 Å
• b: 7.906 ± 0.002 Å
• c: 9.4253 ± 0.0015 Å
• α: 90°
• β: 110.785 ± 0.015°
• γ: 90°
• Cell volume: 1045.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No