Information card for entry 4319626

Structure parameters

• Common name: bmtz
• Chemical name: 3,6-bis(2'-pyrimidyl)-1,2,4,5-tetrazine
• Formula: C10 H6 N8
• Calculated formula: C10 H6 N8
• SMILES: c1ccnc(c2nnc(c3ncccn3)nn2)n1
• Title of publication: Dicopper(I) Complexes with Reduced States of 3,6-Bis(2'-pyrimidyl)-1,2,4,5-tetrazine: Crystal Structures and Spectroscopic Properties of the Free Ligand, a Radical Species, and a Complex of the 1,4-Dihydro Form
• Authors of publication: Markus Glöckle; Klaus Hübler; Hans-Jürgen Kümmerer; Gert Denninger; Wolfgang Kaim
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2263 - 2269
• a: 3.8234 ± 0.0008 Å
• b: 10.147 ± 0.002 Å
• c: 13.195 ± 0.003 Å
• α: 90°
• β: 94.92 ± 0.03°
• γ: 90°
• Cell volume: 510.03 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No