Information card for entry 4070546

Structure parameters

• Common name: 01022a
• Formula: C29 H54 Ca N P Si2
• Calculated formula: C29 H54 Ca N P Si2
• SMILES: [Ca]123456789([c]%10([P+]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C(C)(C)C)[c]1([c]2([c]3([c]4%10C)C)C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: s-Block Metal Complexes of the Bis(tetramethylcyclopentadienyl) Phosphonium Diylide [Me(t-Bu)P(C5Me4)2]−
• Authors of publication: Brady, Erik D.; Chmely, Stephen C.; Jayaratne, Kumudini C.; Hanusa, Timothy P.; Young, Victor G.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1612
• a: 15.615 ± 0.005 Å
• b: 10.092 ± 0.003 Å
• c: 21.098 ± 0.006 Å
• α: 90°
• β: 104.88 ± 0.005°
• γ: 90°
• Cell volume: 3213.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1257
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No