Information card for entry 4067568

Structure parameters

• Formula: C28 H33 N3 O W
• Calculated formula: C28 H33 N3 O W
• SMILES: [W]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(N=O)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• Title of publication: Ground-State Electronic Asymmetry in Cp*W(NO)(η1-isonitrile)2Complexes
• Authors of publication: Semproni, Scott P.; McNeil, W. Stephen; Baillie, Rhett A.; Patrick, Brian O.; Campana, Charles F.; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 867
• a: 14.3244 ± 0.0008 Å
• b: 24.9425 ± 0.0012 Å
• c: 13.9735 ± 0.0007 Å
• α: 90°
• β: 90.087 ± 0.002°
• γ: 90°
• Cell volume: 4992.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No