Information card for entry 4081397

Structure parameters

• Formula: C76 H96 Ca2 N4 O2
• Calculated formula: C76 H96 Ca2 N4 O2
• SMILES: [Ca]1234([O](C[C]3#[C]2[Ca]235([O](C[C]5#[C]43)c3ccccc3)[N](=C(C)C=C(N2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)c2ccccc2)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 14.5832 ± 0.0002 Å
• b: 13.6656 ± 0.0002 Å
• c: 18.4258 ± 0.0003 Å
• α: 90°
• β: 106.054 ± 0.001°
• γ: 90°
• Cell volume: 3528.84 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No