Information card for entry 7130436

Structure parameters

• Formula: C49 H61 B Cl3 Ir N2 P2
• Calculated formula: C49 H61 B Cl3 Ir N2 P2
• SMILES: [IrH]123([P](C(C)C)(Cc4[n]2c(c2[n]3c(C[P]1(C(C)C)C(C)C)ccc2)ccc4)C(C)C)Cl.ClCCl.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Importance of steric bulkiness of iridium photocatalysts with PNNP tetradentate ligands for CO2 reduction
• Authors of publication: Kamada, Kenji; Jung, Jieun; Kametani, Yohei; Wakabayashi, Taku; Shiota, Yoshihito; Yoshizawa, Kazunari; Bae, Seong Hee; Muraki, Manami; Naruto, Masayuki; Sekizawa, Keita; Sato, Shunsuke; Morikawa, Takeshi; Saito, Susumu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.7305 ± 0.0002 Å
• b: 13.2336 ± 0.0002 Å
• c: 14.6639 ± 0.0002 Å
• α: 81.145 ± 0.001°
• β: 79.376 ± 0.001°
• γ: 76.024 ± 0.001°
• Cell volume: 2340.65 ± 0.06 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No