Information card for entry 4331478

Structure parameters

• Formula: C32 H64 B4 Zr
• Calculated formula: C32 H64 B4 Zr
• SMILES: [Zr]1234([H][B]5(C6CCCC5CCC6)[H]1)([H][B]1(C5CCCC1CCC5)[H]2)([H][B]1(C2CCCC1CCC2)[H]3)[H][B]1(C2CCCC1CCC2)[H]4
• Title of publication: Synthesis and X-ray and Neutron Structures of Zr{(μ-H)2BC8H14}4
• Authors of publication: Ding, Errun; Du, Bin; Meyers, Edward A.; Shore, Sheldon G.; Yousufuddin, Muhammed; Bau, Robert; McIntyre, Garry J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 2459 - 2464
• a: 11.247 ± 0.001 Å
• b: 11.389 ± 0.001 Å
• c: 12.898 ± 0.001 Å
• α: 92.65 ± 0.01°
• β: 96.55 ± 0.01°
• γ: 91.8 ± 0.01°
• Cell volume: 1638.5 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.9 Å
• Duplicate of: 4308993
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No