Information card for entry 2213630

Structure parameters

• Chemical name: Hexakis(3,4-dichlorobenzylammonium) cyclohexaphosphate hexahydrate
• Formula: C42 H60 Cl12 N6 O24 P6
• Calculated formula: C42 H60 Cl12 N6 O24 P6
• SMILES: C(c1cc(c(cc1)Cl)Cl)[NH3+].[NH3+]Cc1cc(c(cc1)Cl)Cl.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.c1(c(ccc(C[NH3+])c1)Cl)Cl.O.O.O.C(c1cc(c(cc1)Cl)Cl)[NH3+].C(c1cc(c(cc1)Cl)Cl)[NH3+].[NH3+]Cc1cc(c(cc1)Cl)Cl.O.O.O
• Title of publication: Hexakis(3,4-dichlorobenzylammonium) cyclohexaphosphate hexahydrate
• Authors of publication: Khedhiri, Lamia; Bel Haj Salah Raoudha; Belam, Wahid; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2269 - o2271
• a: 19.384 ± 0.003 Å
• b: 11.788 ± 0.005 Å
• c: 15.447 ± 0.003 Å
• α: 90°
• β: 111.23 ± 0.018°
• γ: 90°
• Cell volume: 3290.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes