Information card for entry 1514414

Structure parameters

• Formula: C64 H86 Ca N2 P2 Si4
• Calculated formula: C64 H86 Ca N2 P2 Si4
• SMILES: [Ca](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: A metal‒amide dependent, catalytic C‒H functionalisation of triphenylphosphonium methylide
• Authors of publication: Nako, Adi E.; White, Andrew J. P.; Crimmin, Mark R.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 691
• a: 30.6079 ± 0.0011 Å
• b: 12.39475 ± 0.00017 Å
• c: 22.0579 ± 0.0008 Å
• α: 90°
• β: 128.948 ± 0.006°
• γ: 90°
• Cell volume: 6508.1 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No