Information card for entry 4077486

Structure parameters

• Common name: [CuBr(coct)2]
• Chemical name: bromo-bis(cyclooctyne)copper
• Formula: C16 H24 Br Cu
• Calculated formula: C16 H24 Br Cu
• SMILES: Br[Cu]12([C]3#[C]1CCCCCC3)[C]1#[C]2CCCCCC1
• Title of publication: Monomeric and Dimeric Cyclooctyne-Stabilized Complexes of Copper(I)1
• Authors of publication: Gröger, Gunther; Behrens, Ulrich; Olbrich, Falk
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3354
• a: 14.79 ± 0.009 Å
• b: 9.315 ± 0.007 Å
• c: 22.093 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3044 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No