Information card for entry 2020099

Structure parameters

• Common name: <i>N</i>-{Bis[(3,4-dimethylphenyl)amino](sulfanylidene)-λ^5^-phosphanyl}-3,4-dimethylaniline acetonitrile hemisolvate
• Chemical name: <i>N</i>,<i>N</i>',<i>N</i>''-Tris(3,4-dimethylphenyl)phosphorothioic triamide acetonitrile hemisolvate
• Formula: C25 H31.5 N3.5 P S
• Calculated formula: C25 H31.5 N3.5 P S
• SMILES: S=P(Nc1ccc(C)c(C)c1)(Nc1cc(C)c(cc1)C)Nc1ccc(C)c(c1)C.N#CC
• Title of publication: Hirshfeld surface analysis of two new phosphorothioic triamide structures
• Authors of publication: Alamdar, Amir Hossein; Pourayoubi, Mehrdad; Saneei, Anahid; Dušek, Michal; Kučeráková, Monika; Henriques, Margarida S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 824 - 833
• a: 11.8547 ± 0.0005 Å
• b: 13.5312 ± 0.0004 Å
• c: 15.3394 ± 0.0006 Å
• α: 91.849 ± 0.003°
• β: 98.378 ± 0.003°
• γ: 94.991 ± 0.003°
• Cell volume: 2422.56 ± 0.16 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 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: 0.059
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.45
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes