Information card for entry 4070790

Structure parameters

• Formula: C34 H54 Ba N4 O2
• Calculated formula: C34 H54 Ba N4 O2
• SMILES: [O]1([Ba]23([N](=C4C=CC=CC=C4N2C(C)C)C(C)C)([O]2CCCC2)[N](=C2C=CC=CC=C2N3C(C)C)C(C)C)CCCC1
• Title of publication: Aminotroponiminate Complexes of the Heavy Alkaline Earth and the Divalent Lanthanide Metals as Catalysts for the Hydroamination/Cyclization Reaction
• Authors of publication: Datta, Simmi; Gamer, Michael T.; Roesky, Peter W.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1207
• a: 15.5788 ± 0.001 Å
• b: 11.1267 ± 0.0007 Å
• c: 19.8676 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3443.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No