Information card for entry 2208812

Structure parameters

• Chemical name: 2-[4,5-Bis(n-pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolo[4,5-c]pyrrole
• Formula: C18 H25 N S6
• Calculated formula: C18 H25 N S6
• SMILES: S1c2c[nH]cc2SC1=C1SC(=C(S1)SCCCCC)SCCCCC
• Title of publication: 2-[4,5-Bis(<i>n</i>-pentylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiolo[4,5-<i>c</i>]pyrrole
• Authors of publication: Brimert, Thomas; Nielsen, Kent A.; Bond, Andrew D.; Jeppesen, Jan O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1702 - o1703
• a: 14.3456 ± 0.0007 Å
• b: 7.8603 ± 0.0004 Å
• c: 18.9621 ± 0.0009 Å
• α: 90°
• β: 96.254 ± 0.001°
• γ: 90°
• Cell volume: 2125.46 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes