Information card for entry 7037142

Structure parameters

• Formula: C74 H74 Mg2 N2 O6
• Calculated formula: C74 H74 Mg2 N2 O6
• SMILES: [C@@]1(C(=[N]2c3c(cccc3C(C)C)C(C)C)c3c4c1cccc4ccc3)([O]1[Mg]23(OC(=CC(=[O]3)C)C)[O]([C@]2(C(=[N]3c4c(cccc4C(C)C)C(C)C)c4c5c2cccc5ccc4)C(=C)c2ccccc2)[Mg]321OC(=CC(=[O]2)C)C)C(=C)c1ccccc1
• Title of publication: Addition of phenylacetylene to a magnesium complex of monoiminoacenaphtheneone (dpp-mian).
• Authors of publication: Razborov, D. A.; Lukoyanov, A. N.; Baranov, E. V.; Fedushkin, I. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20532 - 20541
• a: 11.2637 ± 0.0007 Å
• b: 18.6717 ± 0.0011 Å
• c: 15.0467 ± 0.0009 Å
• α: 90°
• β: 92.64 ± 0.001°
• γ: 90°
• Cell volume: 3161.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No