Information card for entry 4511226

Structure parameters

• Formula: C69 H45 Gd2 N3 O16
• Calculated formula: C69 H45 Gd2 N3 O16
• Title of publication: Solvent-Induced Carboxylate Shift and Movement of an Anthryl Side-Group in Single-Crystal to Single-Crystal Structural Dynamics in a Gadolinium Coordination Polymer
• Authors of publication: Singh, Ruchi; Mrozinski, Jerzy; Bharadwaj, Parimal K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3623
• a: 17.779 ± 0.005 Å
• b: 19.772 ± 0.005 Å
• c: 20.507 ± 0.005 Å
• α: 90°
• β: 98.486 ± 0.005°
• γ: 90°
• Cell volume: 7130 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No