Information card for entry 4086967

Structure parameters

• Formula: C47 H21 B F12 Mg N6
• Calculated formula: C47 H21 B F12 Mg N6
• SMILES: C(#Cc1ccccc1)[Mg]12[n]3c(c4c(c(c(c(c4F)F)F)F)n3[BH](n3c4c(c(c5ccccc5)[n]13)c(c(c(c4F)F)F)F)n1c3c(c(c4ccccc4)[n]21)c(c(c(c3F)F)F)F)c1ccccc1
• Title of publication: Highly Fluorinated Tris(indazolyl)borate Hydrocarbyl Complexes of Calcium and Magnesium: Synthesis and Structural Studies
• Authors of publication: Romero, Nuria; Dufrois, Quentin; Vendier, Laure; Dinoi, Chiara; Etienne, Michel
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 564
• a: 14.6512 ± 0.0007 Å
• b: 21.1879 ± 0.001 Å
• c: 24.7501 ± 0.0011 Å
• α: 110.899 ± 0.001°
• β: 104.544 ± 0.002°
• γ: 94.182 ± 0.002°
• Cell volume: 6834.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No