Information card for entry 7248239

Structure parameters

• Formula: C15 H23 Cl2 N4 O2 Tc
• Calculated formula: C15 H23 Cl2 N4 O2 Tc
• SMILES: [Tc](Cl)(Cl)(OCCCCCCC)(=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: 14.089 ± 0.002 Å
• b: 9.1069 ± 0.0015 Å
• c: 16.009 ± 0.003 Å
• α: 90°
• β: 113.149 ± 0.006°
• γ: 90°
• Cell volume: 1888.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No