Information card for entry 4088931

Structure parameters

• Common name: {[tBuC(NDIPP)2]CaH}3.(Et2O)2
• Formula: C95 H152 Ca3 N6 O2
• Calculated formula: C95 H152 Ca3 N6 O2
• SMILES: [Ca]12([N](=C(C(C)(C)C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O](CC)CC)[H][Ca]1(N(C(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[H][Ca]1([H]2)(N(C(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[O](CC)CC
• 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: 27.3042 ± 0.0002 Å
• b: 12.4085 ± 0.0001 Å
• c: 58.1368 ± 0.0003 Å
• α: 90°
• β: 94.455 ± 0.001°
• γ: 90°
• Cell volume: 19637.5 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No