Information card for entry 4082036

Structure parameters

• Formula: C21 H27 Cl N4 O4
• Calculated formula: C21 H27 Cl N4 O4
• SMILES: Cl(=O)(=O)(=O)[O-].n1(c[n+](nc1c1ccccc1)C(C)(C)C)c1ccccc1CN(C)C
• Title of publication: Amino Group Functionalized N-Heterocyclic 1,2,4-Triazole-Derived Carbenes: Structural Diversity of Rhodium(I) Complexes
• Authors of publication: Turek, Jan; Panov, Illia; Horáček, Michal; Černošek, Zdeněk; Padělková, Zdeňka; Růžička, Aleš
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7234
• a: 8.47 ± 0.0005 Å
• b: 10.775 ± 0.001 Å
• c: 24.981 ± 0.003 Å
• α: 93.583 ± 0.008°
• β: 94.994 ± 0.008°
• γ: 101.075 ± 0.007°
• Cell volume: 2221.6 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1487
• Residual factor for significantly intense reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.2907
• Weighted residual factors for all reflections included in the refinement: 0.2972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No