Information card for entry 7033779

Structure parameters

• Formula: C32 H54 B2 F8 N14
• Calculated formula: C32 H54 B2 F8 N14
• SMILES: [B](F)(F)(F)[F-].c1(c(cc2c(c1)nc1cc(c(cc1n2)[NH+]=C(N(C)C)N(C)C)N=C(N(C)C)N(C)C)N=C(N(C)C)N(C)C)[NH+]=C(N(C)C)N(C)C.[B](F)(F)(F)[F-]
• Title of publication: Tetraguanidino-functionalized phenazine and fluorene dyes: synthesis, optical properties and metal coordination.
• Authors of publication: Bindewald, Elvira; Lorenz, Roxana; Hübner, Olaf; Brox, Dominik; Herten, Dirk-Peter; Kaifer, Elisabeth; Himmel, Hans-Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3467 - 3485
• a: 8.10458 ± 0.00013 Å
• b: 30.8148 ± 0.0004 Å
• c: 8.16009 ± 0.00013 Å
• α: 90°
• β: 94.082 ± 0.0016°
• γ: 90°
• Cell volume: 2032.74 ± 0.05 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No