Information card for entry 4089233

Structure parameters

• Formula: C25 H39 Cl3 Ir N7 O2
• Calculated formula: C25 H39 Cl3 Ir N7 O2
• SMILES: [Ir]12(Cl)(Cl)(Cl)[n]3[nH]c(cc3c3[n]2c(ccc3)c2[n]1[nH]c(c2)C(C)(C)C)C(C)(C)C.O=CN(C)C.O=CN(C)C
• 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: 12.933 ± 0.0012 Å
• b: 29.341 ± 0.003 Å
• c: 9.9152 ± 0.0008 Å
• α: 90°
• β: 124.857 ± 0.004°
• γ: 90°
• Cell volume: 3087.4 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No