Information card for entry 4074075

Structure parameters

• Formula: C32 H48 Hf
• Calculated formula: C32 H48 Hf
• SMILES: C1(C(=C=CC(C)(C)C)[Hf]23456789%10([c]%11([c]5([c]4([c]3([c]2%11C)C)C)C)C)[C]2([C]6(=[C]7([C]8(=[C]92C1)C)C)C)=[CH2]%10)C(C)(C)C
• Title of publication: Reactions of Decamethylhafnocene with 1,3-Butadiynes: Formation of Hafnacyclocumulenes and C−H Activation at Pentamethylcyclopentadienyl Ligands
• Authors of publication: Beweries, Torsten; Burlakov, Vladimir V.; Peitz, Stephan; Bach, Marc A.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6827
• a: 10.1553 ± 0.0003 Å
• b: 10.5481 ± 0.0003 Å
• c: 14.5085 ± 0.0004 Å
• α: 99.349 ± 0.002°
• β: 90.46 ± 0.003°
• γ: 110.431 ± 0.002°
• Cell volume: 1433.5 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No