Information card for entry 1508448

Structure parameters

• Formula: C29 H21 N4 O2 S16
• Calculated formula: C29 H21 N4 O2 S16
• SMILES: C(#N)C(C#N)=C([C-](C#N)C#N)OCCO.S1C2=C(SC(S2)=C2SC3=C(S2)SCCS3)SCC1.C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2
• Title of publication: Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions
• Authors of publication: Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 306 - 326
• a: 10.2496 ± 0.0007 Å
• b: 11.2314 ± 0.001 Å
• c: 18.0649 ± 0.0011 Å
• α: 96.525 ± 0.006°
• β: 90.593 ± 0.005°
• γ: 115.397 ± 0.007°
• Cell volume: 1862.4 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No