Information card for entry 7051806

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: 10.372 ± 0.01 Å
• b: 14.25 ± 0.013 Å
• c: 21.168 ± 0.015 Å
• α: 106.19 ± 0.08°
• β: 91.03 ± 0.11°
• γ: 92.06 ± 0.09°
• Cell volume: 3001 ± 5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.4138
• Residual factor for significantly intense reflections: 0.1541
• Weighted residual factors for significantly intense reflections: 0.3428
• Weighted residual factors for all reflections included in the refinement: 0.492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No