Information card for entry 7104290

Structure parameters

• Formula: C30 H58 B Ca N7 O3 Si2
• Calculated formula: C30 H58 B Ca N7 O3 Si2
• SMILES: c12ccn3[BH](n4ccc(C(C)(C)COC)n4)n4ccc5C(C)(C)C[O](C)[Ca]([n]23)([n]45)(N([Si](C)(C)C)[Si](C)(C)C)[O](CC1(C)C)C
• Title of publication: On the remarkable structural diversity and kinetic lability of TpC*CaX complexes (X = NSi2Me6, OC6H4-p-Me, TpC*) where TpC* = tris[3-(2-methoxy-1,1-dimethylethyl)pyrazolyl]hydroborate.
• Authors of publication: Chisholm, Malcolm H; Gallucci, Judith C; Yaman, Gülşah; Young, Tanya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 1828 - 1830
• a: 13.1496 ± 0.0005 Å
• b: 15.5703 ± 0.0008 Å
• c: 18.9206 ± 0.0008 Å
• α: 90°
• β: 99.351 ± 0.002°
• γ: 90°
• Cell volume: 3822.4 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.49595 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No