Information card for entry 7051807

Structure parameters

• Formula: C36 H32 B F2 N5
• Calculated formula: C36 H32 B F2 N5
• SMILES: F[B]1(F)[n]2c(=Nc3n1c(cc3c1ccc(cc1)N(C)C)c1ccccc1)c(cc2c1ccccc1)c1ccc(cc1)N(C)C
• Title of publication: A substituted BF2-chelated tetraarylazadipyrromethene as an intrinsic dual chemosensor in the 650‒850 nm spectral range
• Authors of publication: Killoran, John; McDonnell, Shane O.; Gallagher, John F.; O’Shea, Donal F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 483
• a: 10.2169 ± 0.0007 Å
• b: 14.0769 ± 0.0008 Å
• c: 21.0039 ± 0.0015 Å
• α: 105.548 ± 0.002°
• β: 91.046 ± 0.002°
• γ: 92.138 ± 0.005°
• Cell volume: 2907 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2827
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No