Information card for entry 1508533

Structure parameters

• Formula: B4 H16 Zr
• Calculated formula: B4 H16 Zr
• SMILES: [Zr]12345678([H][BH]([H]1)[H]5)([H][BH]([H]2)[H]7)([H][BH]([H]3)[H]8)[H][BH]([H]4)[H]6
• Title of publication: Synthesis and Structural Investigation of Zr(BH4)4
• Authors of publication: Rude, Line H.; Corno, Marta; Ugliengo, Piero; Baricco, Marcello; Lee, Young-Su; Cho, Young Whan; Besenbacher, Flemming; Overgaard, Jacob; Jensen, Torben R.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 38
• Pages of publication: 20239
• a: 5.8387 ± 0.0004 Å
• b: 5.8387 ± 0.0004 Å
• c: 5.8387 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 199.04 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 215
• Hermann-Mauguin space group symbol: P -4 3 m
• Hall space group symbol: P -4 2 3
• Residual factor for all reflections: 0.0154
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No