Information card for entry 7248243

Structure parameters

• Formula: C12 H17 Cl2 N4 O2 Tc
• Calculated formula: C12 H17 Cl2 N4 O2 Tc
• SMILES: [Tc](Cl)(Cl)(OCCCC)(=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: 9.0647 ± 0.0011 Å
• b: 12.8136 ± 0.0015 Å
• c: 14.4134 ± 0.0017 Å
• α: 74.521 ± 0.005°
• β: 82.598 ± 0.006°
• γ: 83.057 ± 0.005°
• Cell volume: 1593.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No