Information card for entry 7003702

Structure parameters

• Formula: C10 H6 P2 Se4
• Calculated formula: C10 H6 P2 Se4
• SMILES: [Se]=P12c3cccc4cccc(c34)P(=[Se])([Se]1)[Se]2
• 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: 7.0071 ± 0.0005 Å
• b: 11.2784 ± 0.0008 Å
• c: 16.6917 ± 0.0012 Å
• α: 90°
• β: 97.885 ± 0.002°
• γ: 90°
• Cell volume: 1306.65 ± 0.16 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No