Information card for entry 7103019

Structure parameters

• Formula: C47 H68 Ca Li2 N4
• Calculated formula: C40 H60 Ca Li2 N4
• SMILES: [Ca]([CH2]1c2ccccc2)([CH2]([Li]12[N](C)(CC[N]2(C)C)C)c1ccccc1)([CH2]1c2ccccc2)[CH2](c2ccccc2)[Li]12[N](C)(CC[N]2(C)C)C
• Title of publication: A unique heterobimetallic benzyl calciate‒an organometallic mixed-metal species involving a heavy alkaline-earth metal.
• Authors of publication: Guino-o, Marites A; Campana, Charles F; Ruhlandt-Senge, Karin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1692 - 1694
• a: 13.624 ± 0.0007 Å
• b: 13.624 ± 0.0007 Å
• c: 28.484 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5287 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No