Information card for entry 4517060

Structure parameters

• Chemical name: 7,9-di(thiophen-2-yl)-8H-cyclopenta[a]acenaphthylen-8-one
• Formula: C23 H12 O S2
• Calculated formula: C23 H12 O S2
• SMILES: s1c(ccc1)[C@H]1C2=C([C@H](c3sccc3)C1=O)c1c3c2cccc3ccc1
• Title of publication: A Donor‒Acceptor‒Donor Structured Organic Conductor with S···S Chalcogen Bonding
• Authors of publication: Bai, Monalisa; Thomas, Sajesh P.; Kottokkaran, Ranjith; Nayak, Susanta K.; Ramamurthy, Praveen C.; Guru Row, T. N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 459
• a: 40.457 ± 0.005 Å
• b: 3.9423 ± 0.0006 Å
• c: 10.2361 ± 0.0014 Å
• α: 90°
• β: 91.359 ± 0.012°
• γ: 90°
• Cell volume: 1632.1 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No