Information card for entry 7007070

Structure parameters

• Formula: C20 H18 Fe2 P2 Se4
• Calculated formula: C20 H18 Fe2 P2 Se4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)P1(=[Se])[Se]P([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)(=[Se])[Se]1
• Title of publication: Synthesis and characterisation of four- and six-membered P-Se heterocycles.
• Authors of publication: Parveen, Sahrah; Kilian, Petr; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 21
• Pages of publication: 2586 - 2590
• a: 6.623 ± 0.002 Å
• b: 12.72 ± 0.004 Å
• c: 13.847 ± 0.005 Å
• α: 90°
• β: 94.47 ± 0.012°
• γ: 90°
• Cell volume: 1163 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No