Information card for entry 1540385

Structure parameters

• Common name: [NiCr][BF4]
• Formula: C39 H60 B Cr F4 N4 Ni P3
• Calculated formula: C39 H60 B Cr F4 N4 Ni P3
• SMILES: [Ni]123[Cr]456[N](c7ccccc7N4C[P]3(C(C)C)C(C)C)(c3ccccc3N5C[P]1(C(C)C)C(C)C)c1ccccc1N6C[P]2(C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Configuring Bonds between First-Row Transition Metals.
• Authors of publication: Eisenhart, Reed J.; Clouston, Laura J.; Lu, Connie C.
• Journal of publication: Accounts of chemical research
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 2885 - 2894
• a: 12.4121 ± 0.0008 Å
• b: 12.4121 ± 0.0008 Å
• c: 57.067 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7613.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No