Information card for entry 4314180

Structure parameters

• Formula: Ca6 Cr2 H2 N6
• Calculated formula: Ca6 Cr2 H2 N6
• Title of publication: Ca6[Cr2N6]H, the First Quaternary Nitride-Hydride
• Authors of publication: Mark S. Bailey; Mark N. Obrovac; Emilie Baillet; Thomas K. Reynolds; David B. Zax; Francis J. DiSalvo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5572 - 5578
• a: 9.0042 ± 0.0002 Å
• b: 9.0042 ± 0.0002 Å
• c: 9.1898 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 645.25 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 433 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No