Information card for entry 4342715

Structure parameters

• Formula: C29 H29 B Cl2 Gd N9 O5
• Calculated formula: C29 H29 B Cl2 Gd N9 O5
• SMILES: [BH]12n3ccc4[n]3[Gd]35([OH2])(OC(=O)C)([n]6c4cccc6)(OC(=O)C)([n]4n1ccc4c1[n]3cccc1)[n]1n2ccc1c1[n]5cccc1.ClCCl
• Title of publication: Manifestation of π-π Stacking Interactions in Luminescence Properties and Energy Transfer in Aromatically-Derived Tb, Eu and Gd Tris(pyrazolyl)borate Complexes.
• Authors of publication: Mikhalyova, Elena A.; Yakovenko, Anastasiya V.; Zeller, Matthias; Kiskin, Mikhail A.; Kolomzarov, Yuriy V.; Eremenko, Igor L.; Addison, Anthony W.; Pavlishchuk, Vitaly V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3125 - 3133
• a: 10.5915 ± 0.0008 Å
• b: 10.7225 ± 0.0008 Å
• c: 15.4145 ± 0.0012 Å
• α: 100.69 ± 0.001°
• β: 102.413 ± 0.001°
• γ: 100.304 ± 0.001°
• Cell volume: 1635.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No