Information card for entry 7034687

Structure parameters

• Formula: C14 H12 Cd Cl3 N7
• Calculated formula: C14 H12 Cd Cl3 N7
• SMILES: C1c2cccc[n]2[Cd]23([N]1(c1nnc(nn1)Cl)Cc1cccc[n]21)([Cl][Cd]12([N](Cc4cccc[n]14)(Cc1cccc[n]21)c1nnc(nn1)Cl)([Cl]3)Cl)Cl
• Title of publication: Structural, photophysical and magnetic properties of transition metal complexes based on the dipicolylamino-chloro-1,2,4,5-tetrazine ligand.
• Authors of publication: Nazarenko, Iuliia; Pop, Flavia; Sun, Qinchao; Hauser, Andreas; Lloret, Francesc; Julve, Miguel; El-Ghayoury, Abdelkrim; Avarvari, Narcis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8855 - 8866
• a: 15.881 ± 0.003 Å
• b: 16.059 ± 0.003 Å
• c: 7.3571 ± 0.0006 Å
• α: 90°
• β: 94.686 ± 0.009°
• γ: 90°
• Cell volume: 1870 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No