Information card for entry 2019025

Structure parameters

• Chemical name: 1,4-Bis{[hydroxy(phenyl)phosphoryl]methyl}piperazine-1,4-diium tetrachloridocadmate(II) dihydrate
• Formula: C18 H30 Cd Cl4 N2 O6 P2
• Calculated formula: C18 H30 Cd Cl4 N2 O6 P2
• SMILES: c1(ccccc1)P(=O)(O)C[NH+]1CC[NH+](CP(=O)(c2ccccc2)O)CC1.[Cd](Cl)(Cl)([Cl-])[Cl-].O.O
• Title of publication: 1,4-Bis{[hydroxy(phenyl)phosphoryl]methyl}piperazine-1,4-diium tetrachloridocadmate(II) dihydrate and the cobaltate(II) analogue
• Authors of publication: Du, Chao-Jun; Wang, Li-Sheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 738 - 741
• a: 6.6159 ± 0.0003 Å
• b: 14.5242 ± 0.0007 Å
• c: 14.5449 ± 0.0007 Å
• α: 87.035 ± 0.004°
• β: 81.713 ± 0.004°
• γ: 76.947 ± 0.004°
• Cell volume: 1347.03 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No