Information card for entry 7245515

Structure parameters

• Chemical name: 1
• Formula: C40 H46 Gd N5 O16 P2
• Calculated formula: C40 H46 Gd N5 O16 P2
• SMILES: [Gd]123([O]=P(Cc4c5ccccc5cc5ccccc45)(OC)OC)([O]=C4N(C)CCCN4C)(ON(=O)=[O]1)([O]=N(=O)O2)([O]=N(=O)O3)[O]=P(Cc1c2ccccc2cc2ccccc12)(OC)OC
• 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: 9.8914 ± 0.0006 Å
• b: 10.6271 ± 0.0007 Å
• c: 24.508 ± 0.0014 Å
• α: 81.722 ± 0.002°
• β: 80.06 ± 0.002°
• γ: 63.522 ± 0.002°
• Cell volume: 2264.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No