Information card for entry 7151380

Structure parameters

• Chemical name: 9-{N-tosylpyrrolo[3,4-d]-1,3-dithiol-2-ylidene}-10-{4,5- bis(methylsulfanyl)-1,3-dithiol-2-ylidene}-9,10-dihydroanthracene
• Formula: C31 H23 N O2 S7
• Calculated formula: C31 H23 N O2 S7
• SMILES: S1C(Sc2c1cn(S(=O)(=O)c1ccc(cc1)C)c2)=C1c2ccccc2C(c2ccccc12)=C1SC(=C(S1)SC)SC
• Title of publication: New strategies and building blocks for functionalised 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene derivatives, including pyrrolo-annelated derivatives and π-extended systems with intramolecular charge-transferThis paper is Molecular Saddles Part 10. For Part 9 see reference 5c.Electronic supplementary information (ESI) available: NOE spectra for compound 23. See http://www.rsc.org/suppdata/ob/b2/b211153p/
• Authors of publication: Christensen, Christian A.; Bryce, Martin R.; Batsanov, Andrei S.; Becher, Jan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 511
• a: 14.013 ± 0.001 Å
• b: 14.151 ± 0.001 Å
• c: 17.216 ± 0.001 Å
• α: 88.99 ± 0.01°
• β: 70.38 ± 0.01°
• γ: 68.04 ± 0.01°
• Cell volume: 2959.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No