Information card for entry 4081393

Structure parameters

• Formula: C74 H92 Mg2 N4
• Calculated formula: C74 H92 Mg2 N4
• SMILES: [Mg]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#Cc1ccccc1)[Mg]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C]2#Cc1ccccc1
• Title of publication: Catalytic and Stoichiometric Cumulene Formation within Dimeric Group 2 Acetylides
• Authors of publication: Arrowsmith, Merle; Crimmin, Mark R.; Hill, Michael S.; Lomas, Sarah L.; MacDougall, Dugald J.; Mahon, Mary F.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4961
• a: 14.1316 ± 0.0002 Å
• b: 13.3135 ± 0.0002 Å
• c: 17.7484 ± 0.0003 Å
• α: 90°
• β: 98.741 ± 0.001°
• γ: 90°
• Cell volume: 3300.42 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No