Information card for entry 7151381

Structure parameters

• Chemical name: 9-{pyrrolo[3,4-d]-1,3-dithiol-2-ylidene}-10-{4,5-bis(butylsulfanyl)- 1,3-dithiol-2-ylidene}-9,10-dihydroanthracene
• Formula: C30 H29 N S6
• Calculated formula: C30 H29 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: 9.226 ± 0.001 Å
• b: 12.541 ± 0.001 Å
• c: 12.76 ± 0.002 Å
• α: 99.64 ± 0.01°
• β: 95.44 ± 0.01°
• γ: 108.73 ± 0.01°
• Cell volume: 1360.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No