Information card for entry 4082971

Structure parameters

• Formula: C12 H15 Br N3 O0.5
• Calculated formula: C12 H15 Br N3 O0.5
• SMILES: [Br-].O.n1(CC=C)c[n+](cc1)c1nccc(c1)C
• Title of publication: Remarkable Stability of Copper(II)‒N-Heterocyclic Carbene Complexes Void of an Anionic Tether
• Authors of publication: Lake, Benjamin R. M.; Willans, Charlotte E.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2027
• a: 5.1607 ± 0.0003 Å
• b: 14.5382 ± 0.001 Å
• c: 18.2175 ± 0.0013 Å
• α: 103.232 ± 0.006°
• β: 98.132 ± 0.005°
• γ: 99.232 ± 0.005°
• Cell volume: 1290.51 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No