Information card for entry 4071942

Structure parameters

• Formula: C46 H28 F8 N2 Ni P2
• Calculated formula: C46 H28 F8 N2 Ni P2
• SMILES: [Ni]1([n]2c(c3[n]1cccc3)cccc2)(c1c(P(c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F)c1c(P(c2ccccc2)c2ccccc2)c(F)c(F)c(F)c1F
• Title of publication: A Triad of Bis(orthometalated) d8-Complexes Containing Four-Membered Rings
• Authors of publication: Bennett, Martin A.; Bhargava, Suresh K.; Keniry, Max A.; Privér, Steven H.; Simmonds, Peta M.; Wagler, Jörg; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5361
• a: 14.8947 ± 0.0004 Å
• b: 16.9283 ± 0.0004 Å
• c: 15.86 ± 0.0005 Å
• α: 90°
• β: 101.692 ± 0.002°
• γ: 90°
• Cell volume: 3916 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No