Information card for entry 1542894

Structure parameters

• Common name: YR1
• Formula: C17 H10.5 N P0.5
• Calculated formula: C17 H10.5 N P0.5
• 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: 15.8239 ± 0.0008 Å
• b: 19.3822 ± 0.001 Å
• c: 7.8312 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2401.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No