Information card for entry 7111347

Structure parameters

• Formula: C58 H56 F12 N2
• Calculated formula: C58 H56 F12 N2
• SMILES: c1(cc(c(cc1C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C=C/c1ccc(N(CCCC)CCCC)cc1)C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C=C/c1ccc(cc1)N(CCCC)CCCC
• Title of publication: Cruciform ?-systems: effect of aggregation on emissionElectronic supplementary information (ESI) available: X-ray data of 1?4 and electron diffraction (experimental and simulated) of 3. See http://www.rsc.org/suppdata/cc/b4/b406495j/
• Authors of publication: Wilson, James N.; Smith, Mark D.; Enkelmann, Volker; Bunz, Uwe H. F.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 15
• Pages of publication: 1700 - 1701
• a: 42.3302 ± 0.0015 Å
• b: 5.1937 ± 0.0002 Å
• c: 28.8208 ± 0.0011 Å
• α: 90°
• β: 128.214 ± 0.001°
• γ: 90°
• Cell volume: 4978.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No