Information card for entry 7120932

Structure parameters

• Chemical name: Rh2_NIP
• Formula: C68 H64 N4 O20 Rh2 S4
• Calculated formula: C68 H64 N4 O20 Rh2 S4
• SMILES: C1(CCN2C(=O)c3cccc4cccc(C2=O)c34)=[O][Rh]234(OC(=[O][Rh]4([O]=C(CCN4C(=O)c5cccc6cccc(C4=O)c56)O2)(OC(=[O]3)CCN2C(=O)c3cccc4cccc(C2=O)c34)(O1)[S](=O)(C)C)CCN1C(=O)c2cccc3cccc(C1=O)c23)[S](=O)(C)C.S(C)(C)=O.S(C)(C)=O
• Title of publication: Development of a framework catalyst for photocatalytic hydrogen evolution.
• Authors of publication: Chinapang, Pondchanok; Okamura, Masaya; Itoh, Takahiro; Kondo, Mio; Masaoka, Shigeyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1174 - 1177
• a: 9.8868 ± 0.0004 Å
• b: 27.3918 ± 0.0012 Å
• c: 12.3432 ± 0.0005 Å
• α: 90°
• β: 102.369 ± 0.007°
• γ: 90°
• Cell volume: 3265.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No