Information card for entry 1515050

Structure parameters

• Common name: ((Ph-NCN)LuH2)2(THF)3
• Formula: C81 H114 Lu2 N4 O3
• Calculated formula: C81 H114 Lu2 N4 O3
• SMILES: CC(c1cccc(c1N1C(=[N]([LuH]231([H][Lu]1([H]3)([H]2)([O]2CCCC2)([O]2CCCC2)N(C(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)c1ccccc1)C(C)C)C.Cc1ccccc1
• Title of publication: Binuclear rare-earth polyhydride complexes bearing both terminal and bridging hydride ligands
• Authors of publication: Cheng, Jianhua; Wang, Haiyu; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 2230
• a: 13.2117 ± 0.0018 Å
• b: 14.827 ± 0.002 Å
• c: 23.057 ± 0.003 Å
• α: 81.78 ± 0.002°
• β: 73.628 ± 0.002°
• γ: 66.103 ± 0.002°
• Cell volume: 3959.9 ± 0.9 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No