Information card for entry 1556493

Structure parameters

• Formula: C44 H74 Ca2 I2 O4 Si2
• Calculated formula: C44 H74 Ca2 I2 O4 Si2
• SMILES: [I-].[Ca]1234([c]5(C#C[Si](C)(C)C)[c]1([c]2([c]3([c]45C)C)C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Alkali and Alkaline Earth Metal Complexes Ligated by an Ethynyl Substituted Cyclopentadienyl Ligand
• Authors of publication: Seifert, T.; Roesky, P.W.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 28
• a: 9.4746 ± 0.0004 Å
• b: 14.9924 ± 0.0008 Å
• c: 21.7467 ± 0.0008 Å
• α: 90°
• β: 101.49 ± 0.003°
• γ: 90°
• Cell volume: 3027.1 ± 0.2 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 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: 0.0636
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No