Information card for entry 4069621

Structure parameters

• Formula: C23 H22
• Calculated formula: C23 H22
• SMILES: C/C=C/CC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Toward Alkane Functionalization Effected with Cp*W(NO)(alkyl)(η3-allyl) Complexes
• Authors of publication: Semproni, Scott P.; Graham, Peter M.; Buschhaus, Miriam S. A.; Patrick, Brian O.; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4480
• a: 16.0109 ± 0.001 Å
• b: 14.4336 ± 0.0009 Å
• c: 7.2497 ± 0.0004 Å
• α: 90°
• β: 93.563 ± 0.002°
• γ: 90°
• Cell volume: 1672.13 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No