Information card for entry 4070915

Structure parameters

• Common name: 8
• Formula: C52 H92 Ba2 N6
• Calculated formula: C46 H86 Ba2 N6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ba]1672345[N]2(=C([N]1(C(C)C)[Ba]134582([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)[N]6(=C([N]78C(C)C)N(C(C)C)C(C)C)C(C)C)N(C(C)C)C(C)C)C(C)C)C)C)C)C
• Title of publication: Synthesis and Structure of Strontium and Barium Guanidinates and Mixed-Ligand Guanidinate Pentamethylcyclopentadienyl Complexes
• Authors of publication: Cameron, Thomas M.; Xu, Chongying; Dipasquale, Antonio G.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1596
• a: 14.292 ± 0.003 Å
• b: 19.633 ± 0.004 Å
• c: 19.719 ± 0.004 Å
• α: 90°
• β: 101.181 ± 0.003°
• γ: 90°
• Cell volume: 5428 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No