Information card for entry 7041647

Structure parameters

• Formula: C40 H49 N9 O7.5 W2
• Calculated formula: C38 H45 N9 O7 W2
• SMILES: C(#[O])[W]12(C#[O])(C#[O])[C]3(=C(NC4=[C]53[W](C#[O])(C#[O])(C#[O])([n]3n(C4)c(C)cc3C)[n]3n(C5)c(C)cc3C)Cn3c(C)cc([n]13)C)Cn1[n]2c(cc1C)C.C1CCCO1
• Title of publication: The pyrrole ring η(2)-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations.
• Authors of publication: Jha, Vikesh Kumar; Mani, Ganesan; Davuluri, Yogeswara Rao; Anoop, Anakuthil
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 1840 - 1847
• a: 14.4325 ± 0.0009 Å
• b: 14.7737 ± 0.0009 Å
• c: 20.2936 ± 0.0013 Å
• α: 90°
• β: 99.005 ± 0.002°
• γ: 90°
• Cell volume: 4273.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No