Information card for entry 2228580

Structure parameters

• Chemical name: Diaqua(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)bis(2,6- dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>, <i>N</i>')lanthanum(III)‒1,10-phenanthroline (1/1)
• Formula: C57 H43 La N6 O14
• Calculated formula: C57 H43 La N6 O14
• SMILES: [La]123(OC(=O)c5c(O)cccc5O)([OH2])([OH2])(OC(=O)c5c(O)cccc5O)([n]5c6c7[n]3cccc7ccc6ccc5)([n]3c5c6[n]1cccc6ccc5ccc3)[O]=C(O2)c1c(O)cccc1O.c1c2c(nccc2)c2ncccc2c1
• Title of publication: Diaqua(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)bis(2,6-dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lanthanum(III)‒1,10-phenanthroline (1/1)
• Authors of publication: Cai, Yaling; Dong, Weiqin; Jin, Hongxiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1610 - m1611
• a: 13.9735 ± 0.0003 Å
• b: 19.6751 ± 0.0003 Å
• c: 18.6337 ± 0.0003 Å
• α: 90°
• β: 98.059 ± 0.002°
• γ: 90°
• Cell volume: 5072.37 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes