Information card for entry 2239153

Structure parameters

• Chemical name: Hexakis(3-chloro-2-methylanilinium) cyclohexaphosphate dihydrate
• Formula: C42 H58 Cl6 N6 O20 P6
• Calculated formula: C42 H58 Cl6 N6 O20 P6
• SMILES: c1(c(c(ccc1)Cl)C)[NH3+].[O-]P1(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O1)[O-].Cc1c([NH3+])cccc1Cl.Clc1c(c(ccc1)[NH3+])C.O.c1(c(c(ccc1)Cl)C)[NH3+].c1(c(c(ccc1)Cl)C)[NH3+].[NH3+]c1c(c(ccc1)Cl)C.O
• Title of publication: Hexakis(3-chloro-2-methylanilinium) cyclohexaphosphate dihydrate
• Authors of publication: Bel Haj Salah, Raoudha; Khederi, Lamia; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o61
• a: 9.576 ± 0.005 Å
• b: 10.187 ± 0.004 Å
• c: 17.392 ± 0.005 Å
• α: 94.48 ± 0.02°
• β: 103.74 ± 0.04°
• γ: 112.25 ± 0.04°
• Cell volume: 1498.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes