Information card for entry 4086251

Structure parameters

• Formula: C17 H17 Cl I N3 O
• Calculated formula: C17 H17 Cl I N3 O
• SMILES: [I-].Clc1ccc(Cn2n[n+](c(COc3ccccc3)c2)C)cc1
• Title of publication: Phenoxy-Linked Mesoionic Triazol-5-ylidenes as Platforms for Multinuclear Transition Metal Complexes
• Authors of publication: Mendoza-Espinosa, Daniel; González-Olvera, Rodrigo; Negrón-Silva, Guillermo E.; Angeles-Beltrán, Deyanira; Suárez-Castillo, Oscar R.; Álvarez-Hernández, Alejandro; Santillan, Rosa
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4529
• a: 11.7187 ± 0.0005 Å
• b: 18.5843 ± 0.0005 Å
• c: 9.2912 ± 0.0004 Å
• α: 90°
• β: 110.649 ± 0.005°
• γ: 90°
• Cell volume: 1893.48 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No