Information card for entry 7019476

Structure parameters

• Formula: C12 H7 Br2 N3
• Calculated formula: C12 H7 Br2 N3
• SMILES: Brc1ccc2n(c(nc2)c2ncc(Br)cc2)c1
• Title of publication: Complexes with 3-(pyridin-2-yl)imidazo[1,5-a]pyridine ligands by spontaneous dimerization of pyridine-2-carboxaldehyde within the coordination sphere of manganese(ii) in a one-pot reaction.
• Authors of publication: Alvarez, Celedonio M.; Alvarez-Miguel, Lucía; García-Rodríguez, Raúl; Miguel, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7041 - 7046
• a: 12.464 ± 0.005 Å
• b: 3.9278 ± 0.0015 Å
• c: 23.727 ± 0.006 Å
• α: 90°
• β: 100.62 ± 0.03°
• γ: 90°
• Cell volume: 1141.7 ± 0.7 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: 0.0715
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No