Information card for entry 7041819

Structure parameters

• Formula: C68 H106 Ca2 N6 O2
• Calculated formula: C68 H106 Ca2 N6 O2
• SMILES: [Ca]12([O]3CCN(C)CC3)([H][Ca]3([H]2)([O]2CCN(C)CC2)N(C(=CC(=[N]3c2c(C(C)C)cccc2C(C)C)C)C)c2c(C(C)C)cccc2C(C)C)[N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: β-Diketiminate calcium hydride complexes: the importance of solvent effects.
• Authors of publication: Causero, Andrea; Ballmann, Gerd; Pahl, Jürgen; Färber, Christian; Intemann, Julia; Harder, Sjoerd
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 1822 - 1831
• a: 14.4825 ± 0.0002 Å
• b: 13.0221 ± 0.0001 Å
• c: 18.2443 ± 0.0002 Å
• α: 90°
• β: 100.286 ± 0.001°
• γ: 90°
• Cell volume: 3385.44 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0415
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No