Information card for entry 7102070

Structure parameters

• Formula: C30 H47 B Zr
• Calculated formula: C30 H47 B Zr
• SMILES: [ZrH]12345678([c]9([c]%104[c]3([c]2([cH]19)C(C)C)CCCC%10)C(C)C)([c]1([cH]5[c]6([c]27[c]81cccc2)C(C)C)C(C)C)[BH4]
• Title of publication: Amineborane dehydrogenation promoted by isolable zirconium sandwich, titanium sandwich and N(2) complexes.
• Authors of publication: Pun, Doris; Lobkovsky, Emil; Chirik, Paul J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 31
• Pages of publication: 3297 - 3299
• a: 9.226 ± 0.003 Å
• b: 19.364 ± 0.004 Å
• c: 15.896 ± 0.004 Å
• α: 90°
• β: 99.197 ± 0.009°
• γ: 90°
• Cell volume: 2803.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No