Information card for entry 4081347

Structure parameters

• Formula: C56 H82 Ba N4 O2
• Calculated formula: C56 H82 Ba N4 O2
• SMILES: [Ba]123([N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([N](=CC=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O](CC[O]3C)C
• Title of publication: Diazadiene Complexes of the Heavy Alkaline-Earth Metals Strontium and Barium: Structures and Reactivity
• Authors of publication: Lorenz, Volker; Hrib, Cristian G.; Grote, Dirk; Hilfert, Liane; Krasnopolski, Michael; Edelmann, Frank T.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4636
• a: 22.306 ± 0.005 Å
• b: 13.282 ± 0.003 Å
• c: 20.093 ± 0.004 Å
• α: 90°
• β: 113.1 ± 0.03°
• γ: 90°
• Cell volume: 5476 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No