Information card for entry 4081398

Structure parameters

• Formula: C74 H104 Ca2 N6
• Calculated formula: C74 H104 Ca2 N6
• SMILES: [Ca]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#CCN(C)C)[Ca]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C]2#CCN(C)C.c1ccccc1
• 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: 11.8484 ± 0.0004 Å
• b: 13.0646 ± 0.0005 Å
• c: 13.4038 ± 0.0006 Å
• α: 98.268 ± 0.001°
• β: 109.38 ± 0.002°
• γ: 110.718 ± 0.002°
• Cell volume: 1748.65 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1387
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No