Information card for entry 2018226

Structure parameters

• Chemical name: (aqua-1κ<i>O</i>)tetrakis(μ-2,3-diphenylprop-2-enoato- 1:2κ^2^<i>O</i>:<i>O</i>')bis(2,3-diphenylprop-2-enoato)- 1κ<i>O</i>;2κ<i>O</i>-(ethanol-2κ<i>O</i>)bis(1,10-phenanthroline)- 1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>,<i>N</i>'-dilanthanum(III)
• Formula: C116 H90 La2 N4 O14
• Calculated formula: C116 H87 La2 N4 O14
• SMILES: [La]1234(OC(=O)/C(=C/c5ccccc5)c5ccccc5)([O]=C(/C(=C/c5ccccc5)c5ccccc5)O[La]5([O]=C(O1)C(=C\c1ccccc1)\c1ccccc1)(OC(=[O]2)/C(=C/c1ccccc1)c1ccccc1)([O]=C(/C(=C/c1ccccc1)c1ccccc1)O3)(OC(=O)C(=C\c1ccccc1)\c1ccccc1)([OH2])[n]1cccc2ccc3ccc[n]5c3c12)([OH]CC)[n]1cccc2ccc3ccc[n]4c3c12
• Title of publication: A photochromic dinuclear compound: aquatetrakis(μ-2,3-diphenylprop-2-enoato)bis(2,3-diphenylprop-2-enoato)ethanolbis(1,10-phenanthroline)dilanthanum(III)
• Authors of publication: Yang, Yunyun; Chai, Wenxiang; Song, Li; Lin, Jian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m293 - m296
• a: 13.464 ± 0.003 Å
• b: 18.572 ± 0.004 Å
• c: 20.49 ± 0.004 Å
• α: 77.42 ± 0.03°
• β: 89.01 ± 0.03°
• γ: 77.94 ± 0.03°
• Cell volume: 4888 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes