Information card for entry 7034440

Structure parameters

• Formula: C20 H24 Br Cu N2
• Calculated formula: C20 H24 Br Cu N2
• SMILES: Br[Cu]1[n]2c(ccc3ccc4c([n]1c(cc4)C(C)(C)C)c23)C(C)(C)C
• Title of publication: Luminescent copper(i) halide and pseudohalide phenanthroline complexes revisited: simple structures, complicated excited state behavior.
• Authors of publication: Nitsch, Jörn; Kleeberg, Christian; Fröhlich, Roland; Steffen, Andreas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6944 - 6960
• a: 9.6421 ± 0.0003 Å
• b: 19.6933 ± 0.0005 Å
• c: 19.7231 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3745.12 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No