Information card for entry 7002898

Structure parameters

• Formula: C44 H41 Br Cl2 N5 O4 Re
• Calculated formula: C44 H41 Br Cl2 N5 O4 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2c3c(ccc2)c2c(c4c3[n]1ccc4)[nH]c(c1ccc(cc1)n1c3ccc(cc3c3c1ccc(c3)C(C)(C)C)C(C)(C)C)n2)Br.C(Cl)Cl.CO
• Title of publication: Novel Re(i) dendrimers: synthesis, characterization and theoretical studies
• Authors of publication: Si, Zhenjun; Li, Xiaona; Li, Xiyan; Xu, Guohai; Pan, Chenling; Guo, Zhiyong; Zhang, Hongjie; Zhou, Liang
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10592 - 10600
• a: 11.9617 ± 0.0007 Å
• b: 13.7719 ± 0.0008 Å
• c: 13.8699 ± 0.0008 Å
• α: 80.031 ± 0.001°
• β: 66.941 ± 0.001°
• γ: 84.743 ± 0.001°
• Cell volume: 2069.8 ± 0.2 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No