Information card for entry 4069045

Structure parameters

• Formula: C53.5 H48 B2 Cl F24 Fe N O P
• Calculated formula: C53.5 H48 B2 Cl F24 Fe N O P
• Title of publication: Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural Studies and Oxygen Atom Abstraction Chemistry
• Authors of publication: Pierce, Glesni A.; Vidovic, Dragoslav; Kays, Deborah L.; Coombs, Natalie D.; Thompson, Amber L.; Jemmis, Eluvathingal D.; De, Susmita; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 2947
• a: 12.6073 ± 0.0001 Å
• b: 19.6463 ± 0.0002 Å
• c: 26.4427 ± 0.0004 Å
• α: 70.5296 ± 0.0005°
• β: 87.0531 ± 0.0005°
• γ: 78.5273 ± 0.0005°
• Cell volume: 6050.8 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1364
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No