Information card for entry 7050006

Structure parameters

• Common name: 4,4-difluoro-8-(-1-pyrenyl)-1,3,5,7-tetramethyl-2,4-diethyl-4- bora-3a,4a-diaza-s-indacene
• Chemical name: 4,4-difluoro-8-(-1-pyrenyl)-1,3,5,7-tetramethyl-2,4-diethyl-4-bora- 3a,4a-diaza-s-indacene
• Formula: C34 H34 B F2 N3 O2
• Calculated formula: C34 H34 B F2 N3 O2
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=C(c2n1c(c(c2C)CC)C)c1ccc2ccc3cccc4ccc1c2c34)C)CC)C.CN(=O)=O
• Title of publication: Engineering of an electronically decoupled difluoroindacene-pyrene dyad possessing high affinity for DNA
• Authors of publication: Rostron, James P.; Ulrich, Gilles; Retailleau, Pascal; Harriman, Anthony; Ziessel, Raymond
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 1241
• a: 7.266 ± 0.004 Å
• b: 12.168 ± 0.003 Å
• c: 17.628 ± 0.004 Å
• α: 100.33°
• β: 90.79 ± 0.02°
• γ: 104.64°
• Cell volume: 1480.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No