Information card for entry 7202014

Structure parameters

• Formula: C21 H18 Br3 Cu N3
• Calculated formula: C21 H18 Br3 Cu N3
• SMILES: [Cu](Br)(Br)(Br)[n]1c(CN2c3[n+](c4ccccc4c4ccccc34)CC2)cccc1
• Title of publication: Supramolecular self-assembly and anion-dependence of copper(II) complexes with cationic dihydro-imidazo phenanthridinium (DIP)-containing ligands
• Authors of publication: Song, Yu-Fei; Kitson, Phil J.; Long, De-Liang; Parenty, Alexis D. C.; Thatcher, Robert J.; Cronin, Leroy
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1243
• a: 11.867 ± 0.004 Å
• b: 13.477 ± 0.005 Å
• c: 14.98 ± 0.005 Å
• α: 106.773 ± 0.008°
• β: 104.342 ± 0.008°
• γ: 100.37 ± 0.008°
• Cell volume: 2139.1 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No