Information card for entry 7041817

Structure parameters

• Formula: C66 H104 Ca2 N4 O2
• Calculated formula: C66 H104 Ca2 N4 O2
• SMILES: CC(=[N]1c2c(cccc2C(C)C)C(C)C)C=C(C)N(c2c(cccc2C(C)C)C(C)C)[CaH]1[O](CC)CC
• 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: 11.98073 ± 0.00015 Å
• b: 15.11446 ± 0.00017 Å
• c: 18.0466 ± 0.0002 Å
• α: 90°
• β: 97.5028 ± 0.0012°
• γ: 90°
• Cell volume: 3239.94 ± 0.07 ų
• Cell temperature: 291.81 ± 0.1 K
• Ambient diffraction temperature: 291.81 ± 0.1 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: 0.0484
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No