Information card for entry 1542896

Structure parameters

• Common name: YR4
• Formula: C28 H17 N4 P S
• Calculated formula: C28 H17 N4 P S
• SMILES: s1nc2cc3c4n(c5ccccc5c4)P(n4c(cc5ccccc45)c3cc2n1)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: 17.008 ± 0.008 Å
• b: 32.243 ± 0.012 Å
• c: 7.688 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4216 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No