Information card for entry 7114154

Structure parameters

• Common name: 1,5-bis(benzothiazolyl)-3-thiapentane
• Chemical name: 1,5-bis(benzothiazolyl)-3-thiapentane
• Formula: C18 H16 N2 S3
• Calculated formula: C18 H16 N2 S3
• SMILES: s1c2ccccc2nc1CCSCCc1nc2c(cccc2)s1
• Title of publication: 1,5-Bis(benzothiazolyl)-3-thiapentane and its asymmetric dinuclear Ag(i) complex with three distinct intermolecular-stacking interactionsElectronic supplementary information (ESI) available: 3D rotatable structures of 2 and 3. See http://www.rsc.org/suppdata/cc/b2/b204843d/
• Authors of publication: Grapperhaus, Craig A.; Li, Ming; Mashuta, Mark S.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1792
• a: 31.066 ± 0.004 Å
• b: 4.9437 ± 0.0006 Å
• c: 11.2118 ± 0.0014 Å
• α: 90°
• β: 110.472 ± 0.002°
• γ: 90°
• Cell volume: 1613.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.05
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No