Information card for entry 7004657

Structure parameters

• Common name: ((4-nBu-C6H4)5Cp)2Ba
• Formula: C110 H130 Ba
• Calculated formula: C110 H130 Ba
• SMILES: [Ba]12345678([c]9(c%10ccc(cc%10)CCCC)[c]1(c1ccc(cc1)CCCC)[c]2([c]3(c1ccc(cc1)CCCC)[c]49c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)[c]1(c2ccc(cc2)CCCC)[c]5(c2ccc(cc2)CCCC)[c]6([c]7(c2ccc(cc2)CCCC)[c]81c1ccc(cc1)CCCC)c1ccc(cc1)CCCC
• Title of publication: Superbulky metallocene complexes of the heavier alkaline-earth metals strontium and barium
• Authors of publication: Orzechowski, Lars; Piesik, Dirk F.-J.; Ruspic, Christian; Harder, Sjoerd
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 35
• Pages of publication: 4742 - 4746
• a: 13.2098 ± 0.0013 Å
• b: 13.8554 ± 0.0007 Å
• c: 14.2609 ± 0.0007 Å
• α: 116.564 ± 0.002°
• β: 97.76 ± 0.003°
• γ: 94.743 ± 0.003°
• Cell volume: 2282.9 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No