Information card for entry 4087082

Structure parameters

• Formula: C41 H53 Ba I2 N5 O3
• Calculated formula: C41 H53 Ba I2 N5 O3
• SMILES: [Ba]12(I)(I)([O]3CCCC3)([O]3CCCC3)[n]3c(N4C=1N(C=C4)c1c(cc(cc1C)C)C)cccc3N1C=CN(C=21)c1c(cc(cc1C)C)C.O1CCCC1
• Title of publication: Alkaline Earth Metal‒Carbene Complexes with the Versatile Tridentate 2,6-Bis(3-mesitylimidazol-2-ylidene)pyridine Ligand
• Authors of publication: Koch, Alexander; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 5
• Pages of publication: 994
• a: 13.785 ± 0.0002 Å
• b: 9.523 ± 0.0002 Å
• c: 33.311 ± 0.0005 Å
• α: 90°
• β: 101.374 ± 0.001°
• γ: 90°
• Cell volume: 4287.01 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No