Information card for entry 4127184

Structure parameters

• Formula: C37 H42 Ca N4 O2
• Calculated formula: C37 H42 Ca N4 O2
• SMILES: [Ca]123([NH]4CC[N]1(CC[N]2(CC[N]3(CC4)C)C)C)([O]=C1c2c(c3c1cccc3)cccc2)[O]=C1c2ccccc2c2ccccc12
• Title of publication: The Nature of the Heavy Alkaline Earth Metal-Hydrogen Bond: Synthesis, Structure, and Reactivity of a Cationic Strontium Hydride Cluster.
• Authors of publication: Mukherjee, Debabrata; Höllerhage, Thomas; Leich, Valeri; Spaniol, Thomas P.; Englert, Ulli; Maron, Laurent; Okuda, Jun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 9.856 ± 0.003 Å
• b: 15.431 ± 0.004 Å
• c: 21.091 ± 0.005 Å
• α: 90°
• β: 92.177 ± 0.008°
• γ: 90°
• Cell volume: 3205.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1688
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No