Information card for entry 7013490

Structure parameters

• Formula: C22 H12 P2
• Calculated formula: C22 H12 P2
• SMILES: P#CC12c3c(cccc3)C(C#P)(c3c1cccc3)c1c2cccc1
• Title of publication: Synthesis, characterisation and reactivity of the first diphosphaalkyneElectronic supplementary information (ESI) available: Synthesis of compounds 1, 2, 3 and 5. See http://www.rsc.org/suppdata/dt/b3/b309061b/
• Authors of publication: Brym, Markus; Jones, Cameron
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 3665
• a: 8.114 ± 0.0016 Å
• b: 10.161 ± 0.002 Å
• c: 20.829 ± 0.004 Å
• α: 90°
• β: 101.23 ± 0.03°
• γ: 90°
• Cell volume: 1684.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No