Information card for entry 7007209

Structure parameters

• Formula: C36 H58 Na2 Ni O6 P2 Se6
• Calculated formula: C36 H58 Na2 Ni O6 P2 Se6
• SMILES: c1(ccccc1)P1([Se][Ni]2([Se]P(=[Se])([Se]2)c2ccccc2)[Se]1)=[Se].C1[O](CCC1)[Na+][O]1CCCC1.O1CCCC1.[Na+]([O]1CCCC1)[O]1CCCC1.C1CCCO1
• Title of publication: Polymeric arrangements of P-Se anions and a first insight into their reactivity.
• Authors of publication: Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 24
• Pages of publication: 2979 - 2983
• a: 15.44 ± 0.006 Å
• b: 10.313 ± 0.003 Å
• c: 16.676 ± 0.006 Å
• α: 90°
• β: 116.31 ± 0.04°
• γ: 90°
• Cell volume: 2380.3 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No