Information card for entry 7003703

Structure parameters

• Formula: C16 H20 O2 P2 Se2
• Calculated formula: C16 H20 O2 P2 Se2
• SMILES: [Se]=P1(P(=[Se])(OC(C)C)c2cccc3cccc1c23)OC(C)C
• Title of publication: Structure and reactivity of phosphorus-selenium heterocycles with peri-substituted naphthalene backbones
• Authors of publication: Kilian, Petr; Parveen, Sahrah; Fuller, Amy L.; Slawin, Alexandra M. Z.; Derek Woollins, J.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1908 - 1916
• a: 7.9079 ± 0.0006 Å
• b: 15.0393 ± 0.001 Å
• c: 15.7616 ± 0.0011 Å
• α: 90°
• β: 94.3009 ± 0.0017°
• γ: 90°
• Cell volume: 1869.2 ± 0.2 ų
• Cell temperature: 125.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No