Information card for entry 1519243

Structure parameters

• Formula: C15 H25 Cl8 N9 P6 S
• Calculated formula: C15 H25 Cl8 N9 P6 S
• SMILES: c1(c(cc(cc1)C)C)SP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)NCCCCN1CCCNP21=NP(=NP(=N2)(Cl)Cl)(Cl)Cl
• Title of publication: (4,4,6,6-tetrachloro-2-[(2,4-dimethylphenyl)thio]-N-[4-(2,2,4,4- tetrachloro- 1,3,5,7,11-pentaaza-2?5,4?5,6?5-triphosphaspiro[5.5] undeca-1,3,5-trien-7-yl) butyl]-1,3,5,2?5,4?5,6?5- triazatriphosphinin-2-amine (C15H25Cl8N9P6S)
• Authors of publication: Shaw, R. A.; Davies, David B.; Kilic, A.; Ibisoglu, H.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 336
• a: 8.5829 ± 0.0017 Å
• b: 15.587 ± 0.003 Å
• c: 25.277 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3381.6 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No