Information card for entry 2233202

Structure parameters

• Chemical name: {2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>}difluoridoboron
• Formula: C19 H18 B F2 N3 O2
• Calculated formula: C19 H18 B F2 N3 O2
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(C)cc3C)c1ccc(N(=O)=O)cc1)c(cc2C)C
• Title of publication: {2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>}difluoridoboron
• Authors of publication: Cui, Ai-Jun; An, Jie; Sun, Fu-An; Hu, Meng; Qin, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o63
• a: 30.5729 ± 0.0006 Å
• b: 11.8625 ± 0.0002 Å
• c: 19.8975 ± 0.0005 Å
• α: 90°
• β: 96.732 ± 0.001°
• γ: 90°
• Cell volume: 7166.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes