Information card for entry 7011690

Structure parameters

• Formula: C22 H22 Cl N4 P
• Calculated formula: C22 H22 Cl N4 P
• SMILES: P1(Cl)N([C@H]2[C@@H](CCCC2)N1Cc1ccc(cc1)C#N)Cc1ccc(cc1)C#N
• Title of publication: On the mechanisms of degenerate halogen exchange in phosphorus(iii) halides
• Authors of publication: Renard, Sylvie L.; Fisher, Julie; Kilner, Colin A.; Thornton-Pett, Mark; Kee, Terence P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 2921
• a: 7.473 ± 0.0003 Å
• b: 15.6217 ± 0.0009 Å
• c: 17.9713 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2097.99 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No