Information card for entry 4103659

Structure parameters

• Common name: calcium lithium carbide hydride
• Chemical name: calcium lithium carbide hydride
• Formula: C3 H Ca2 Li
• Calculated formula: C3 H Ca2 Li
• SMILES: [C-2]=C=[C-2].[Ca+2].[Li+].[H-].[Ca+2]
• Title of publication: Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux
• Authors of publication: David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17523 - 17530
• a: 6.8236 ± 0.0001 Å
• b: 6.8236 ± 0.0001 Å
• c: 3.7518 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 174.689 ± 0.006 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 127
• Hermann-Mauguin space group symbol: P 4/m b m
• Hall space group symbol: -P 4 2ab
• Residual factor for all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No