Information card for entry 4086965

Structure parameters

• Formula: C122 H74 B2 Ca2 F24 N12
• Calculated formula: C122 H74 B2 Ca2 F24 N12
• SMILES: [Ca]123([n]4n([BH](n5[n]1c(c1c5c(F)c(F)c(F)c1F)c1ccccc1)n1[n]2c(c2c1c(F)c(F)c(F)c2F)c1ccccc1)c1c(c4c2ccccc2)c(F)c(F)c(F)c1F)[C](#Cc1ccccc1)[Ca]12([n]4n([BH](n5[n]1c(c1c5c(F)c(F)c(F)c1F)c1ccccc1)n1[n]2c(c2c1c(F)c(F)c(F)c2F)c1ccccc1)c1c(c4c2ccccc2)c(F)c(F)c(F)c1F)[C]3#Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 13.9485 ± 0.0009 Å
• b: 16.9908 ± 0.0011 Å
• c: 25.0551 ± 0.0016 Å
• α: 84.846 ± 0.005°
• β: 80.844 ± 0.005°
• γ: 84.82 ± 0.005°
• Cell volume: 5821.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2619
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No