Information card for entry 1514561

Structure parameters

• Formula: C50 H55 O2.5 W
• Calculated formula: C50 H55 O2.5 W
• SMILES: [W]123(Oc4c(cccc4c4c(c(ccc4)c4cccc(c4O1)C(C)(C)C)C=2C(C)(C)C)C(C)(C)C)C(=CC(=C3C)c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Compelling mechanistic data and identification of the active species in tungsten-catalyzed alkyne polymerizations: conversion of a trianionic pincer into a new tetraanionic pincer-type ligand
• Authors of publication: McGowan, Kevin P.; O'Reilly, Matthew E.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1145
• a: 9.6683 ± 0.0005 Å
• b: 40.736 ± 0.002 Å
• c: 21.0306 ± 0.0013 Å
• α: 90°
• β: 97.047 ± 0.001°
• γ: 90°
• Cell volume: 8220.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No