Information card for entry 7711097

Structure parameters

• Formula: C72 H74 F30 N30 O18 P2 S6 Sm2
• Calculated formula: C72 H74 F30 N30 O18 P2 S6 Sm2
• Title of publication: Modulation of the structural information in shape-defined heterocyclic strands: the case of a (pyridine-hydrazone)2pyrazine ligand
• Authors of publication: Thangavel, Muthu Kumar; Harrowfield, Jack; Bailly, Corinne; Karmazin, Lydia; Stadler, Adrian-Mihail
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.5735 ± 0.0005 Å
• b: 13.9962 ± 0.0006 Å
• c: 15.1959 ± 0.0006 Å
• α: 100.481 ± 0.002°
• β: 96.634 ± 0.002°
• γ: 91.02 ± 0.002°
• Cell volume: 2609.9 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No