Information card for entry 1542898

Structure parameters

• Common name: YR6
• Formula: C27 H18 N3 O3 P
• Calculated formula: C27 H18 N3 O3 P
• SMILES: P1(=O)(n2c3ccccc3cc2C2=C(C(=O)N(C2=O)C)c2n1c1ccccc1c2)c1ccccc1
• Title of publication: [d]-Carbon–carbon double bond engineering in diazaphosphepines: a pathway to modulate the chemical and electronic structures of heteropines
• Authors of publication: Ren, Yi; Sezen, Melda; Guo, Fang; Jäkle, Frieder; Loo, Yueh-Lin
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4211
• a: 10.2381 ± 0.0006 Å
• b: 13.0126 ± 0.0008 Å
• c: 17.4162 ± 0.0011 Å
• α: 89.311 ± 0.002°
• β: 88.175 ± 0.002°
• γ: 67.825 ± 0.001°
• Cell volume: 2147.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No