Information card for entry 7151382

Structure parameters

• Chemical name: 9-{N-methylpyrrolo[3,4-d]-1,3-dithiol-2-ylidene}-10-{4,5- bis(butylsulfanyl)-1,3-dithiol-2-ylidene}-9,10-dihydroanthracene
• Formula: C31 H31 N S6
• Calculated formula: C31 H31 N S6
• 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: 12.276 ± 0.003 Å
• b: 9.688 ± 0.002 Å
• c: 25.605 ± 0.005 Å
• α: 90°
• β: 100.73 ± 0.01°
• γ: 90°
• Cell volume: 2992 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No