Information card for entry 4089232

Structure parameters

• Formula: C92 H103 B Cl Ir N4 O2 P2
• Calculated formula: C92 H84 B Cl Ir N4 O2 P2
• SMILES: [Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3[nH]c(cc3c3c2c(cc(c3)C(C)(C)C)c2[n]1[nH]c(c2)C(C)(C)C)C(C)(C)C.O(CC)CC.O(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structures of NCN Pincer-Type Ruthenium and Iridium Complexes Bearing Protic Pyrazole Arms
• Authors of publication: Toda, Tatsuro; Saitoh, Koki; Yoshinari, Akihiro; Ikariya, Takao; Kuwata, Shigeki
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1188
• a: 12.594 ± 0.003 Å
• b: 21.779 ± 0.005 Å
• c: 29.023 ± 0.007 Å
• α: 90°
• β: 90.127 ± 0.003°
• γ: 90°
• Cell volume: 7961 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No