Information card for entry 4068150

Structure parameters

• Formula: C50 H62 Cu2 I2 N6
• Calculated formula: C50 H62 Cu2 I2 N6
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)/C(=N\c1c(cccc1C)C)C(C)(C)C)=[Cu]12[I][Cu]2(=C2N(C=CN2c2c(cc(cc2C)C)C)C(=N\c2c(cccc2C)C)/C(C)(C)C)[I]1
• Title of publication: Synthesis and Structural Characterization of Nickel(II) Complexes with Imino-N-heterocyclic Carbene Heteroditopic Ligands
• Authors of publication: Badaj, Anna C.; Lavoie, Gino G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1103
• a: 12.3204 ± 0.0003 Å
• b: 20.4621 ± 0.0007 Å
• c: 9.8781 ± 0.0002 Å
• α: 90°
• β: 100.961 ± 0.002°
• γ: 90°
• Cell volume: 2444.85 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No