Information card for entry 1568942

Structure parameters

• Formula: C178 H254 Mg4 N12 O12
• Calculated formula: C178 H254 Mg4 N12 O12
• SMILES: C1(=O)C(=C2C1=[O][Mg]1([N](c3c(cccc3C(C)C)C(C)C)=C(N1c1c(cccc1C(C)C)C(C)C)N(C(C)C)C(C)C)([O]1CCCC1)OC1=C(C(=O)C1=[O][Mg]1(O2)([O]2CCCC2)[N](=C(N(C(C)C)C(C)C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)O[Mg]1([N](=C(N(C(C)C)C(C)C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1)O[Mg]1([N](=C(N(C(C)C)C(C)C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 12.18 ± 0.002 Å
• b: 17.74 ± 0.004 Å
• c: 19.44 ± 0.004 Å
• α: 87.54 ± 0.03°
• β: 87.79 ± 0.03°
• γ: 87.49 ± 0.03°
• Cell volume: 4189.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No