Information card for entry 4072433

Structure parameters

• Formula: C46 H56 F12 N6 Ni2 O P2
• Calculated formula: C46 H54 F12 N6 Ni2 O P2
• SMILES: [Ni]1234([n]5ccc(cc5)c5cc[n](cc5)[Ni]5678([cH]9[cH]6[cH]7[cH]8[cH]95)=C5N(c6ccccc6N5CCC)CCC)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(c2ccccc2N1CCC)CCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: A Nickel(II)-Cornered Molecular Rectangle with Biscarbene and 4,4′-Bipyridine Bridging Groups
• Authors of publication: Hahn, F. Ekkehardt; Radloff, Christian; Pape, Tania; Hepp, Alexander
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6408
• a: 18.765 ± 0.005 Å
• b: 10.511 ± 0.003 Å
• c: 25.588 ± 0.007 Å
• α: 90°
• β: 104.416 ± 0.004°
• γ: 90°
• Cell volume: 4888 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.1878
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No