Information card for entry 7014467

Structure parameters

• Formula: C12 H9 N2 P
• Calculated formula: C12 H9 N2 P
• SMILES: N1C(=Pc2ccccc12)c1ncccc1
• Title of publication: P=C-N-heterocycles: synthesis of biaryl-type 1,3-benzazaphospholes with ortho-substituted phenyl or 2-heteroaryl groups.
• Authors of publication: Aluri, Bhaskar Reddy; Niaz, Basit; Kindermann, Markus K.; Jones, Peter G.; Heinicke, Joachim
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 211 - 224
• a: 8.32815 ± 0.00009 Å
• b: 11.8303 ± 0.00012 Å
• c: 20.9186 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.99 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No