Information card for entry 7004739

Structure parameters

• Formula: C30 H44 Ba
• Calculated formula: C30 H44 Ba
• SMILES: [Ba]123456789%10([C]%11(=[C]1(C(=C(C%11(C[c]12[c]3([c]4([c]5([c]61C)C)C)C)C)C)C)C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C
• Title of publication: An unusual barium olefin complex
• Authors of publication: Wiecko, Michal; Eidamshaus, Christian; Köppe, Ralf; Roesky, Peter W.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4837 - 4839
• a: 8.4363 ± 0.0011 Å
• b: 31.183 ± 0.005 Å
• c: 11.5308 ± 0.0017 Å
• α: 90°
• β: 116.408 ± 0.01°
• γ: 90°
• Cell volume: 2716.9 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No