Information card for entry 7000538

Structure parameters

• Common name: in paper 6
• Formula: C22 H36 Br2 Cu2 N6
• Calculated formula: C22 H36 Br2 Cu2 N6
• SMILES: [Cu]1([Br][Cu](Br)=C2N(CN3C=1N(C=C3)C(C)(C)C)C=CN2C(C)(C)C)[n]1cn(cc1)C(C)(C)C
• Title of publication: Reversible substrate binding at copper centers in neutral copper(i) carbene complexes derived from bis(3-tert-butylimidazole-2-ylidene)methane
• Authors of publication: Shishkov, Igor V.; Rominger, Frank; Hofmann, Peter
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1428
• a: 14.9568 ± 0.0003 Å
• b: 9.6593 ± 0.0001 Å
• c: 19.6152 ± 0.0001 Å
• α: 90°
• β: 106.174 ± 0.001°
• γ: 90°
• Cell volume: 2721.69 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0877
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No