Information card for entry 7248236

Structure parameters

• Formula: C11 H15 Cl2 N4 O2 Tc
• Calculated formula: C11 H15 Cl2 N4 O2 Tc
• SMILES: [Tc](Cl)(Cl)(OCCC)(=O)([n]1ccncc1)[n]1ccncc1
• Title of publication: The influence of the alkoxy substituent length on the crystal structures of Tc(v) complexes with pyrazine
• Authors of publication: Novikov, Anton P.; Volkov, Mikhail A.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1747 - 1755
• a: 8.0605 ± 0.0006 Å
• b: 33.63 ± 0.003 Å
• c: 12.0796 ± 0.0009 Å
• α: 90°
• β: 108.857 ± 0.003°
• γ: 90°
• Cell volume: 3098.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No