Information card for entry 4086253

Structure parameters

• Formula: C30 H28 Cl2 I2 N7 O2
• Calculated formula: C30 H28 Cl2 I2 N7 O2
• SMILES: [I-].Clc1ccc(Cn2n[n+](c(c2)COc2c(OCc3[n+](nn(c3)Cc3ccc(Cl)cc3)C)cccc2)C)cc1.[I-].N#CC
• 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: 14.1508 ± 0.0011 Å
• b: 23.3956 ± 0.0011 Å
• c: 11.486 ± 0.0007 Å
• α: 90°
• β: 112.8 ± 0.008°
• γ: 90°
• Cell volume: 3505.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No