Information card for entry 4349683

Structure parameters

• Formula: C116 H80 Br2 Cd4 N14 O22
• Calculated formula: C116 H80 Br2 Cd4 N14 O22
• SMILES: c1(/C=C/c2ccc(N(=O)=O)cc2)ccc2cccc3c2[n]1[Cd]12([O]4c5cccc6c5[n](c(cc6)/C=C/c5ccc(N(=O)=O)cc5)[Cd]5674[n]4c8c([O]5[Cd]59([n]%10c%11c(cccc%11ccc%10/C=C/c%10ccc(N(=O)=O)cc%10)[O]69[Cd]69([n]%10c%11c([O]26)cccc%11ccc%10/C=C/c2ccc(N(=O)=O)cc2)([n]2c6c([O]59)cccc6ccc2/C=C/c2ccc(N(=O)=O)cc2)[O]317)(Br)[O]=CN(C)C)cccc8ccc4/C=C/c1ccc(cc1)N(=O)=O)(Br)[O]=CN(C)C.C1CCCO1.C1CCCO1
• Title of publication: Assembly of four 8-quinolinate-based multinuclear complexes: the effect of substituents on core structures and photoluminescence properties
• Authors of publication: Yuan, Guozan; Zhang, Qi; Wang, Zhiping; Song, Kai; Yuan, Xiaomei; Wang, Yangzhi; Zhang, Liyan
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 764
• a: 13.5778 ± 0.0011 Å
• b: 24.0609 ± 0.0019 Å
• c: 16.4926 ± 0.0013 Å
• α: 90°
• β: 91.213 ± 0.002°
• γ: 90°
• Cell volume: 5386.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No