Information card for entry 4082367

Structure parameters

• Formula: C56 H72 N O4 P W
• Calculated formula: C56 H72 N O4 P W
• SMILES: [W]12(Oc3c(cccc3c3n2c(cc3)c2cccc(c2O1)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)#CC(C)(C)C.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Synthesis and Characterization of Tungsten Alkylidene and Alkylidyne Complexes Supported by a New Pyrrolide-Centered Trianionic ONO3‒Pincer-Type Ligand
• Authors of publication: O’Reilly, Matthew E.; Nadif, Soufiane S.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 836
• a: 17.0367 ± 0.0014 Å
• b: 14.566 ± 0.0012 Å
• c: 22.0816 ± 0.0018 Å
• α: 90°
• β: 105.866 ± 0.002°
• γ: 90°
• Cell volume: 5270.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No