Information card for entry 7034685

Structure parameters

• Formula: C14 H12 Cl N7
• Calculated formula: C14 H12 Cl N7
• SMILES: n1nc(nnc1Cl)N(Cc1ncccc1)Cc1ncccc1
• 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: 8.4818 ± 0.0013 Å
• b: 9.6687 ± 0.0013 Å
• c: 18.0093 ± 0.0018 Å
• α: 90 ± 0.01°
• β: 92.415 ± 0.015°
• γ: 90 ± 0.011°
• Cell volume: 1475.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.119
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No