Information card for entry 4069284

Structure parameters

• Formula: C22 H28 Hf
• Calculated formula: C22 H28 Hf
• SMILES: [Hf]123456789%10%11(C(=[C]1=[C]2=C3C(C)(C)C)C(C)(C)C)([cH]1[cH]4[cH]5[cH]7[cH]81)[cH]1[cH]9[cH]%10[cH]%11[cH]61
• Title of publication: Synthesis and Isolation of Di-n-butylhafnocene and Its Application as a Versatile Starting Material for the Synthesis of New Hafnacycles
• Authors of publication: Burlakov, Vladimir V.; Beweries, Torsten; Bogdanov, Vyacheslav S.; Arndt, Perdita; Baumann, Wolfgang; Petrovskii, Pavel V.; Spannenberg, Anke; Lyssenko, Konstantin A.; Shur, Vladimir B.; Rosenthal, Uwe
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2864
• a: 9.026 ± 0.0003 Å
• b: 13.9022 ± 0.0005 Å
• c: 15.2615 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.03 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No