Information card for entry 1568943

Structure parameters

• Formula: C81 H102 Mg2 Mo N6 O9
• Calculated formula: C81 H102 Mg2 Mo N6 O9
• SMILES: [Mo](C(C1C(=[O][Mg]2(N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)=C2N(C(=C(N2C)C)C)C)O[Mg]2([O]=1)N(C(C)=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)=C=O)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].c1(ccccc1)C
• Title of publication: Molybdenum carbonyl assisted reductive tetramerization of CO by activated magnesium(i) compounds: squarate dianion <i>vs.</i> metallo-ketene formation.
• Authors of publication: Yuvaraj, K.; Mullins, Jeremy C.; Rajeshkumar, Thayalan; Douair, Iskander; Maron, Laurent; Jones, Cameron
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5188 - 5195
• a: 13.04 ± 0.003 Å
• b: 48.66 ± 0.01 Å
• c: 13.39 ± 0.003 Å
• α: 90°
• β: 113.04 ± 0.03°
• γ: 90°
• Cell volume: 7819 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No