Information card for entry 4069744

Structure parameters

• Formula: C71 H108 B2 Ca2 I2 N12 O2
• Calculated formula: C71 H108 B2 Ca2 I2 N12 O2
• 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: 18.4848 ± 0.0016 Å
• b: 10.5873 ± 0.0009 Å
• c: 20.6304 ± 0.0015 Å
• α: 90°
• β: 93.155 ± 0.005°
• γ: 90°
• Cell volume: 4031.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No