Information card for entry 4081065

Structure parameters

• Formula: C40 H82 Cl10 Mg6 O8
• Calculated formula: C40 H82 Cl10 Mg6 O8
• SMILES: C(CCC)[Mg]1([Cl][Mg]23([Cl]1)([Cl][Mg]14([Cl][Mg]56([Cl][Mg](CCCC)([Cl]5)[O]5CCCC5)([Cl][Mg]([Cl]21)([Cl]3)([Cl]46)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1
• Title of publication: A Single-Crystal Model for MgCl2‒Electron Donor Support Materials: [Mg3Cl5(THF)4Bu]2(Bu =n-Butyl)
• Authors of publication: Pirinen, Sami; Koshevoy, Igor O.; Denifl, Peter; Pakkanen, Tuula T.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4208
• a: 10.4247 ± 0.0005 Å
• b: 10.5252 ± 0.0006 Å
• c: 14.5981 ± 0.0008 Å
• α: 90.267 ± 0.003°
• β: 93.289 ± 0.003°
• γ: 115.908 ± 0.003°
• Cell volume: 1437.59 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1149
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No