Information card for entry 4340712

Structure parameters

• Formula: C11 H13 N3 O S4
• Calculated formula: C11 H13 N3 O S4
• SMILES: S=C1SC(SCCC#N)=C(SCCC#N)N1CCO
• Title of publication: Hydrogen-bonding interactions in a single-component molecular conductor: a hydroxyethyl-substituted radical gold dithiolene complex.
• Authors of publication: Le Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Guizouarn, Thierry; Lorcy, Dominique
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8755 - 8761
• a: 7.2442 ± 0.0007 Å
• b: 8.6309 ± 0.0011 Å
• c: 23.855 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1491.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No