Information card for entry 4082616

Structure parameters

• Formula: C100 H140 Ca N4 O2 Si4
• Calculated formula: C100 H140 Ca N4 O2 Si4
• SMILES: [Ca]12([N](c3c(C(C)C)cccc3C(C)C)=C3C(N1c1c(C(C)C)cccc1C(C)C)=C1C=C[C@H](c4cccc3c14)C([Si](C)(C)C)[Si](C)(C)C)([N](c1c(C(C)C)cccc1C(C)C)=C1C(N2c2c(C(C)C)cccc2C(C)C)=C2C=C[C@H](c3cccc1c23)C([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1.O1CCCC1.c1ccccc1.[Ca]12([N](c3c(C(C)C)cccc3C(C)C)=C3C(N1c1c(C(C)C)cccc1C(C)C)=C1C=C[C@@H](c4cccc3c14)C([Si](C)(C)C)[Si](C)(C)C)([N](c1c(C(C)C)cccc1C(C)C)=C1C(N2c2c(C(C)C)cccc2C(C)C)=C2C=C[C@@H](c3cccc1c23)C([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1.O1CCCC1.c1ccccc1
• Title of publication: Dearomatized BIAN Alkaline-Earth Alkyl Catalysts for the Intramolecular Hydroamination of Hindered Aminoalkenes
• Authors of publication: Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 206
• a: 17.3947 ± 0.0006 Å
• b: 18.2532 ± 0.0009 Å
• c: 19.0363 ± 0.0009 Å
• α: 116.153 ± 0.002°
• β: 108.911 ± 0.002°
• γ: 91.946 ± 0.002°
• Cell volume: 5020.1 ± 0.4 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: 0.2062
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No