Information card for entry 1515056

Structure parameters

• Common name: ((PhNCN)YH(THF))2(PhCHCCCHPh)
• Formula: C86 H108 N4 O2 Y2
• Calculated formula: C86 H108 N4 O2 Y2
• SMILES: CC(c1cccc(c1N1C(=[N]([Y]2341([H][Y]156([H]3)([C]2(C4c2ccccc2)=[C]1C5c1ccccc1)([O]1CCCC1)N(C(=[N]6c1c(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
• 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: 13.731 ± 0.003 Å
• b: 15.277 ± 0.003 Å
• c: 22.821 ± 0.005 Å
• α: 97.855 ± 0.003°
• β: 98.334 ± 0.003°
• γ: 99.894 ± 0.003°
• Cell volume: 4601.6 ± 1.7 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: 0.0727
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No