Information card for entry 4069715

Structure parameters

• Formula: C24.5 H32.5 B Cl1.5 N8 O4 P W
• Calculated formula: C24.5 H32.5 B Cl1.5 N8 O4 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3[C@]2(OC)[C@@H]3[C@H]([C@H]1C=C2)C(=O)N(C3=O)C.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1=[CH]3[C@@]2(OC)[C@H]3[C@@H]([C@@H]1C=C2)C(=O)N(C3=O)C.ClC(Cl)Cl
• Title of publication: Stereoelectronic Effects in Dihapto-Coordinated Complexes of TpW(NO)(PMe3) and Their Manifestation in Diels-Alder Cycloaddition of Arenes
• Authors of publication: Salomon, Rebecca J.; Lis, Jr., Edward C.; Kasbekar, Monica U.; Bassett, Kimberley C.; Myers, William H.; Trindle, Carl O.; Sabat, Michal; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4724 - 4734
• a: 13.096 ± 0.001 Å
• b: 14.734 ± 0.001 Å
• c: 16.835 ± 0.001 Å
• α: 109.535 ± 0.002°
• β: 99.029 ± 0.001°
• γ: 92.124 ± 0.002°
• Cell volume: 3009.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No