Information card for entry 2311475

Structure parameters

• Chemical name: Diaqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(4-oxopent-2-en-2-olato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)
• Formula: C13 H22 La N3 O9
• Calculated formula: C13 H22 La N3 O9
• SMILES: [La]123([O]=C(C)C=C(O1)C)(OC(=CC(=[O]2)C)C)([n]1cc[nH]c1)(ON(=[O]3)=O)([OH2])[OH2]
• Title of publication: A new lanthanum(III) complex containing acetyl-acetone and 1<i>H</i>-imidazole.
• Authors of publication: Koizumi, Atsuya; Hasegawa, Takuya; Itadani, Atsushi; Toda, Kenji; Zhu, Taoyun; Sato, Mineo
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1739 - 1742
• a: 9.8233 ± 0.0009 Å
• b: 12.4719 ± 0.0012 Å
• c: 16.4432 ± 0.0016 Å
• α: 90°
• β: 100.184 ± 0.007°
• γ: 90°
• Cell volume: 1982.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0173
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No