Information card for entry 4315373

Structure parameters

• Formula: C45 H77 B Ca N2 O
• Calculated formula: C45 H77 B Ca N2 O
• SMILES: [Ca]1([H][B]([C@@H](CC)C)([C@@H](C)CC)[C@@H](C)CC)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.[Ca]1([H][B]([C@H](CC)C)([C@H](C)CC)[C@H](C)CC)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1
• Title of publication: Heavier Alkaline Earth Metal Borohydride Complexes Stabilized by β-Diketiminate Ligand
• Authors of publication: Sankaranarayana Pillai Sarish; Anukul Jana; Herbert W. Roesky; Thomas Schulz; Michael John; Dietmar Stalke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3816 - 3820
• a: 20.749 ± 0.005 Å
• b: 13.176 ± 0.003 Å
• c: 16.106 ± 0.004 Å
• α: 90°
• β: 99.155 ± 0.005°
• γ: 90°
• Cell volume: 4347.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1346
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No