Information card for entry 4088930

Structure parameters

• Formula: C119 H180 Ca3 N6 O2
• Calculated formula: C119 H180 Ca3 N6 O2
• SMILES: [Ca]12([O]3CCCC3)(N(C(=[N]1c1c(cccc1C(C)C)C(C)C)C13CC4CC(C1)CC(C3)C4)c1c(C(C)C)cccc1C(C)C)[H][Ca]1([O]3CCCC3)([N](=C(N1c1c(C(C)C)cccc1C(C)C)C13CC4CC(C1)CC(C4)C3)c1c(C(C)C)cccc1C(C)C)[H][Ca]1(N(c3c(C(C)C)cccc3C(C)C)C(=[N]1c1c(cccc1C(C)C)C(C)C)C13CC4CC(CC(C3)C4)C1)[H]2.CCCCCC
• Title of publication: Stabilization of Calcium Hydride Complexes by Fine Tuning of Amidinate Ligands
• Authors of publication: Causero, Andrea; Ballmann, Gerd; Pahl, Jürgen; Zijlstra, Harmen; Färber, Christian; Harder, Sjoerd
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3350
• a: 15.1967 ± 0.0002 Å
• b: 18.2301 ± 0.0003 Å
• c: 25.8609 ± 0.0004 Å
• α: 92.8035 ± 0.0013°
• β: 101.632 ± 0.0012°
• γ: 114.073 ± 0.0015°
• Cell volume: 6337.71 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No