Information card for entry 7209968

Structure parameters

• Formula: C12 H11 Br Cu N4 O2
• Calculated formula: C12 H11 Br Cu N4 O2
• SMILES: Brc1cc2c(O[Cu]3([OH]CC([N]3=C2)C)N=C=NC#N)cc1
• Title of publication: Homochiral crystallization of single-stranded helical coordination polymers: generated by the structure of auxiliary ligands or spontaneous symmetry breaking
• Authors of publication: Ding, Shuai; Gao, Yanfei; Ji, Yufei; Wang, Yanqin; Liu, Zhiliang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 5598
• a: 9.518 ± 0.004 Å
• b: 11.058 ± 0.004 Å
• c: 14.814 ± 0.006 Å
• α: 92.275 ± 0.007°
• β: 105.925 ± 0.007°
• γ: 109.584 ± 0.006°
• Cell volume: 1397.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No