Information card for entry 7014468

Structure parameters

• Formula: C51 H36 N3 O3 P3
• Calculated formula: C51 H36 N3 O3 P3
• SMILES: [P@]12(=O)O[P@@]3(=O)c4c(N[C@]3([C@@]2(Nc2c1cccc2)c1cccc2ccccc12)c1cccc2ccccc12)cccc4.[nH]1c(pc2ccccc12)c1cccc2ccccc12.[P@@]12(=O)O[P@]3(=O)c4c(N[C@@]3([C@]2(Nc2c1cccc2)c1cccc2ccccc12)c1cccc2ccccc12)cccc4.[nH]1c(pc2ccccc12)c1cccc2ccccc12
• 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: 12.5385 ± 0.0014 Å
• b: 11.329 ± 0.0013 Å
• c: 28.96 ± 0.003 Å
• α: 90°
• β: 102.099 ± 0.004°
• γ: 90°
• Cell volume: 4022.4 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No