Information card for entry 4068788

Structure parameters

• Formula: C32 H56 B2 Ca N8 O
• Calculated formula: C32 H56 B2 Ca N8 O
• SMILES: [Ca]12(=C3N([BH2]N4C=1N(C=C4)C(C)(C)C)C=CN3C(C)(C)C)(=C1N([BH2]N3C=2N(C=C3)C(C)(C)C)C=CN1C(C)(C)C)[O]1CCCC1
• Title of publication: Bis(imidazolin-2-ylidene-1-yl)borate Complexes of the Heavier Alkaline Earths: Synthesis and Studies of Catalytic Hydroamination
• Authors of publication: Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1730
• a: 16.0309 ± 0.0003 Å
• b: 19.9759 ± 0.0004 Å
• c: 23.0604 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7384.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No