Information card for entry 4348867

Structure parameters

• Formula: C41 H31 B F2 N6 O8
• Calculated formula: C41 H31 B F2 N6 O8
• SMILES: F[B]1(F)Oc2c(cc(c3ccc([NH+](C)C)cc3)cc2)c2n(c3ccccc3)c(c3ccccc3)c(c3ccccc3)[n]12.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Tetracoordinate Imidazole-Based Boron Complexes for the Selective Detection of Picric Acid.
• Authors of publication: Dhanunjayarao, Kunchala; Mukundam, Vanga; Venkatasubbaiah, Krishnan
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11153 - 11159
• a: 12.1397 ± 0.0011 Å
• b: 12.3267 ± 0.0011 Å
• c: 14.532 ± 0.0014 Å
• α: 107.347 ± 0.006°
• β: 93.129 ± 0.007°
• γ: 113.264 ± 0.005°
• Cell volume: 1869.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1071
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No