Information card for entry 4104187

Structure parameters

• Common name: [(DIPP-nacnac)Ca]2(iPrN=BH-N(iPr)-BH3).THF
• Formula: C68 H108 B2 Ca2 N6 O
• Calculated formula: C68 H108 B2 Ca2 N6 O
• SMILES: [Ca]12([O]3CCCC3)([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N](BN([Ca]13[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)C(C)C)([BH]([H]3)[H]2)C(C)C
• Title of publication: Hydrogen Elimination in Bulky Calcium Amidoborane Complexes: Isolation of a Calcium Borylamide Complex
• Authors of publication: Jan Spielmann; Sjoerd Harder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5064 - 5065
• a: 11.9152 ± 0.0004 Å
• b: 18.0011 ± 0.0006 Å
• c: 31.6183 ± 0.0009 Å
• α: 90°
• β: 92.026 ± 0.002°
• γ: 90°
• Cell volume: 6777.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No