Information card for entry 2231797

Structure parameters

• Chemical name: 6-Benzyl-2-[(triphenyl-λ^5^-phosphanylidene)amino]-4,5,6,7- tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carbonitrile
• Formula: C33 H28 N3 P S
• Calculated formula: C33 H28 N3 P S
• SMILES: s1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(c2CCN(Cc12)Cc1ccccc1)C#N
• Title of publication: 6-Benzyl-2-[(triphenyl-λ^5^-phosphanylidene)amino]-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carbonitrile
• Authors of publication: Chen, Hong; Yan, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2548
• a: 8.926 ± 0.004 Å
• b: 27.537 ± 0.012 Å
• c: 11.719 ± 0.005 Å
• α: 90°
• β: 101.97 ± 0.004°
• γ: 90°
• Cell volume: 2818 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes