Information card for entry 7031262

Structure parameters

• Chemical name: 4-[1,3-di-<i>tert</i>-butyl-4-(4,4-dimethylpiperazin-4-ium-1- yl)-2,4-diselanylidene-1,3,2λ^5^,4λ^5^-diazadiphosphedin-2- yl]-1,1-dimethylpiperazin-1-ium iodide hydrate
• Formula: C20 H47 I2 N6 O0.5 P2 Se2
• Calculated formula: C20 H47 I2 N6 O0.5 P2 Se2
• SMILES: [I-].[I-].[Se]=P1(N(P(=[Se])(N1C(C)(C)C)N1CC[N+](CC1)(C)C)C(C)(C)C)N1CC[N+](CC1)(C)C.O
• Title of publication: Quaternization and oxidation reactions of cyclodiphosphazane derivatives and their copper(i) and gold(i) complexes.
• Authors of publication: Balakrishna, Maravanji S.; Suresh, Devarajan; Ananthnag, Guddekoppa S.; Mague, Joel T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8835 - 8848
• a: 32.556 ± 0.003 Å
• b: 9.5372 ± 0.001 Å
• c: 21.679 ± 0.002 Å
• α: 90°
• β: 107.558 ± 0.002°
• γ: 90°
• Cell volume: 6417.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No