Information card for entry 4113179

Structure parameters

• Common name: ((Ibiox7)PdCl2)2
• Chemical name: Bis[Dispiro(cycloheptane-1,3'-(1,3)oxazolo(3',2':3,4)- imidazolo(5,1-b)(1,3)oxazole-7',1"-cycloheptane-5'-ylidine)-dichloro- palladium]
• Formula: C38 H56 Cl4 N4 O4 Pd2
• Calculated formula: C38 H56 Cl4 N4 O4 Pd2
• SMILES: C1(N2C3(COC2=C2N1C1(CO2)CCCCCC1)CCCCCC3)=[Pd]1(Cl)[Cl][Pd](=C2N3C4(COC3=C3N2C2(CO3)CCCCCC2)CCCCCC4)(Cl)[Cl]1
• Title of publication: Sterically Demanding, Bioxazoline-Derived N-Heterocyclic Carbene Ligands with Restricted Flexibility for Catalysis
• Authors of publication: Gereon Altenhoff; Richard Goddard; Christian W. Lehmann; Frank Glorius
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15195 - 15201
• a: 13.2368 ± 0.0002 Å
• b: 11.6748 ± 0.0001 Å
• c: 13.6306 ± 0.0001 Å
• α: 90°
• β: 97.3395 ± 0.0004°
• γ: 90°
• Cell volume: 2089.17 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No