Information card for entry 7150051

Structure parameters

• Common name: 2,2'-Bibenzothiazole
• Chemical name: 2,2'-Bibenzothiazole
• Formula: C14 H8 N2 S2
• Calculated formula: C14 H8 N2 S2
• SMILES: c1(sc2ccccc2n1)c1nc2ccccc2s1
• Title of publication: Solid state conformations of symmetrical aromatic biheterocycles: an X-ray crystallographic investigation.
• Authors of publication: Fitchett, Christopher M.; Richardson, Chris; Steel, Peter J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 498 - 502
• a: 8.993 ± 0.001 Å
• b: 5.988 ± 0.001 Å
• c: 11.445 ± 0.002 Å
• α: 90°
• β: 110.87 ± 0.01°
• γ: 90°
• Cell volume: 575.88 ± 0.16 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No