Information card for entry 4069750

Structure parameters

• Formula: C35 H50 B Br Ca N6
• Calculated formula: C35 H50 B Br Ca N6
• SMILES: [BH]1(N2C(=[Ca]3(Br)=C4N1C=CN4C(C)(C)C)N(C=C2)C(C)(C)C)N1C=3N(C=C1)C(C)(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Tris(imidazolin-2-ylidene-1-yl)borate Complexes of the Heavier Alkaline Earths: Synthesis and Structural Studies
• Authors of publication: Arrowsmith, Merle; Heath, Alex; Hill, Michael S.; Hitchcock, Peter B.; Kociok-Köhn, Gabriele
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4550
• a: 10.8142 ± 0.0001 Å
• b: 12.5304 ± 0.0001 Å
• c: 14.9414 ± 0.0002 Å
• α: 69.799 ± 0.001°
• β: 88.483 ± 0.001°
• γ: 77.947 ± 0.001°
• Cell volume: 1855.92 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No