Information card for entry 7245514

Structure parameters

• Formula: C44 H54 Gd N5 O16 P2
• Calculated formula: C44 H54 Gd N5 O16 P2
• SMILES: [Gd]123([O]=P(Cc4c5ccccc5cc5ccccc45)(OCC)OCC)([O]=C4N(C)CCCN4C)([O]=N(=O)O1)(ON(=O)=[O]2)([O]=N(=O)O3)[O]=P(Cc1c2ccccc2cc2ccccc12)(OCC)OCC
• Title of publication: Photoresponsive gadolinium–anthracene complexes: tuning the orientation and π–π stacking of anthracene groups via alkyl ester substituents of phosphonate ligands
• Authors of publication: Huang, Xin-Da; Sun, Guo-Bin; Chen, Yi-Qing; Wen, Ge-Hua; Bao, Song-Song; Zheng, Li-Min
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.9046 ± 0.0019 Å
• b: 11.0745 ± 0.0018 Å
• c: 23.236 ± 0.004 Å
• α: 87.693 ± 0.005°
• β: 88.109 ± 0.005°
• γ: 61.649 ± 0.005°
• Cell volume: 2467.2 ± 0.7 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No