Information card for entry 7041821

Structure parameters

• Formula: C40 H70 Ca N4 O Si2
• Calculated formula: C40 H70 Ca N4 O Si2
• SMILES: [Ca]1([O]2CCN(CC2)C)([N](c2c(cccc2C(C)C)C(C)C)=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)N([Si](C)(C)C)[Si](C)(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: 11.3005 ± 0.0001 Å
• b: 20.2024 ± 0.0002 Å
• c: 39.1907 ± 0.0002 Å
• α: 102.344 ± 0.001°
• β: 90.19 ± 0.001°
• γ: 90.346 ± 0.001°
• Cell volume: 8740.03 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No