Information card for entry 1515049

Structure parameters

• Common name: ((Ph-NCN)YH2)2(THF)3
• Formula: C74 H106 N4 O3 Y2
• Calculated formula: C74 H106 N4 O3 Y2
• SMILES: C1CCC[O]1[YH]123([N](c4c(C(C)C)cccc4C(C)C)=C(c4ccccc4)N1c1c(C(C)C)cccc1C(C)C)[H][Y]1([N](c4c(C(C)C)cccc4C(C)C)=C(c4ccccc4)N1c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)([O]1CCCC1)([H]3)[H]2
• 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: 12.5958 ± 0.0016 Å
• b: 15.8 ± 0.002 Å
• c: 20.902 ± 0.003 Å
• α: 76.137 ± 0.002°
• β: 76.659 ± 0.002°
• γ: 83.229 ± 0.002°
• Cell volume: 3921 ± 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: 0.0935
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No