Information card for entry 1568941

Structure parameters

• Formula: C88 H108 Mg2 Mo N6 O9
• Calculated formula: C88 H108 Mg2 Mo N6 O9
• SMILES: [Mo](C(C1C(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)=[O][Mg]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(N(C)C)cc1)=C=O)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].c1(ccccc1)C.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: 12.471 ± 0.003 Å
• b: 23.565 ± 0.005 Å
• c: 29.107 ± 0.006 Å
• α: 90°
• β: 91.73 ± 0.03°
• γ: 90°
• Cell volume: 8550 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No