Information card for entry 4082972

Structure parameters

• Formula: C17 H18 Br N3
• Calculated formula: C17 H18 Br N3
• SMILES: [Br-].n1ccccc1n1c[n+](cc1)c1c(cc(cc1C)C)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: 9.813 ± 0.0009 Å
• b: 13.5394 ± 0.001 Å
• c: 12.4616 ± 0.001 Å
• α: 90°
• β: 100.192 ± 0.004°
• γ: 90°
• Cell volume: 1629.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0273
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No