Information card for entry 7032517

Structure parameters

• Formula: C45 H57 Ba K N6
• Calculated formula: C45 H57 Ba K N6
• SMILES: [Ba+2].[K+].N(=C([N-]C(C)C)C#Cc1ccccc1)C(C)C.N(=C([N-]C(C)C)C#Cc1ccccc1)C(C)C.N(=C([N-]C(C)C)C#Cc1ccccc1)C(C)C
• Title of publication: Catalytic hydroacetylenation of carbodiimides with homoleptic alkaline earth hexamethyldisilazides.
• Authors of publication: Arrowsmith, Merle; Crimmin, Mark R.; Hill, Michael S.; Lomas, Sarah L.; Heng, Myra Sae; Hitchcock, Peter B.; Kociok-Köhn, Gabriele
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 38
• Pages of publication: 14249 - 14256
• a: 26.408 ± 0.0003 Å
• b: 16.424 ± 0.0002 Å
• c: 21.124 ± 0.0003 Å
• α: 90°
• β: 97.322 ± 0.001°
• γ: 90°
• Cell volume: 9087.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No