Information card for entry 1514560

Structure parameters

• Formula: C45 H56 O3.5 W
• Calculated formula: C45 H56 O3.5 W
• SMILES: [W]123(Oc4c(cccc4c4c(c(ccc4)c4cccc(c4O1)C(C)(C)C)C=2c1ccccc1)C(C)(C)C)([O]1CCCC1)C(C(C)(C)C)=[CH2]3.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: 9.4199 ± 0.0004 Å
• b: 12.183 ± 0.0005 Å
• c: 17.6797 ± 0.0007 Å
• α: 93.621 ± 0.002°
• β: 100.409 ± 0.002°
• γ: 102.237 ± 0.002°
• Cell volume: 1939.34 ± 0.14 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No