Information card for entry 7704952

Structure parameters

• Formula: C34 H44 Br2 Ir2 N6
• Calculated formula: C34 H44 Br2 Ir2 N6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(c2cc3c(cc2N2C=1N(C=N2)CC)N1C(N(C=N1)CC)=[Ir]12453([c]3([c]1([c]2([c]4([c]53C)C)C)C)C)Br)Br)C)C)C)C
• Title of publication: Transition metal complexes of a bis(carbene) ligand featuring 1,2,4-triazolin-5-ylidene donors: structural diversity and catalytic applications.
• Authors of publication: Singh, Vivek Kumar; Donthireddy, S. N. R.; Illam, Praseetha Mathoor; Rit, Arnab
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 11958 - 11970
• a: 18.0475 ± 0.0006 Å
• b: 18.9017 ± 0.0007 Å
• c: 23.8803 ± 0.0009 Å
• α: 77.667 ± 0.001°
• β: 77.973 ± 0.002°
• γ: 89.973 ± 0.002°
• Cell volume: 7775.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1592
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No