Information card for entry 4088734

Structure parameters

• Formula: C92 H92 Ba2 N8
• Calculated formula: C92 H92 Ba2 N8
• SMILES: [Ba]123([N](=C(N1[C@@H](C)c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1)[N]1([Ba]4(N2(=C1c1ccccc1)[C@@H](C)c1ccccc1)([N](=C([N]3[C@@H](C)c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1)[N](=C(N4[C@@H](C)c1ccccc1)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1
• Title of publication: Homoleptic Chiral Benzamidinate Complexes of the Heavier Alkaline Earth Metals and the Divalent Lanthanides
• Authors of publication: He, Meng; Gamer, Michael T.; Roesky, Peter W.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2638
• a: 13.408 ± 0.0003 Å
• b: 17.5419 ± 0.0005 Å
• c: 36.4878 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8582 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No