Information card for entry 4325332

Structure parameters

• Formula: C72 H126 Ca N7 Na Si6
• Calculated formula: C72 H126 Ca N7 Na Si6
• SMILES: [Na](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Ca](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: N-Heterocyclic Carbenes and Charge Separation in Heterometallic s-Block Silylamides
• Authors of publication: Michael S. Hill; Gabriele Kociok-Köhn; Dugald J. MacDougall
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5234 - 5241
• a: 20.841 ± 0.0001 Å
• b: 21.0592 ± 0.0001 Å
• c: 21.0259 ± 0.0001 Å
• α: 90°
• β: 112.907 ± 0.0004°
• γ: 90°
• Cell volume: 8500.41 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No