Information card for entry 7023642

Structure parameters

• Formula: C77 H91 B Cl2 Ir N6 O2 Rh
• Calculated formula: C77 H91 B Cl2 Ir N6 O2 Rh
• SMILES: [Ir]12345(n6n[n]([Rh]789%10%11([n]%12c(c%13c%11cccc%13)cccc%12)[c]%11([c]%10([c]9([c]8([c]7%11C)C)C)C)C)nc6C)([n]6c(c7c5cccc7)cccc6)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.ClCCl.O(CC)CC.O(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Comparison of ancillary ligand effects between 2,2'-bipyridine and 2-(2'-pyridyl)phenyl in the linkage and bridging isomerism of 5-methyltetrazolato iridium(III) and/or rhodium(III) complexes.
• Authors of publication: Takayama, Asuka; Suzuki, Takayoshi; Ikeda, Miyu; Sunatsuki, Yukinari; Kojima, Masaaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 40
• Pages of publication: 14556 - 14567
• a: 13.7305 ± 0.0004 Å
• b: 15.6553 ± 0.0009 Å
• c: 18.2761 ± 0.0008 Å
• α: 67.466 ± 0.003°
• β: 76.436 ± 0.002°
• γ: 82.757 ± 0.002°
• Cell volume: 3524.5 ± 0.3 ų
• Cell temperature: 192 ± 2 K
• Ambient diffraction temperature: 192 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No