Information card for entry 7213144

Structure parameters

• Formula: C12 H12 Br2 N8
• Calculated formula: C12 H12 Br2 N8
• SMILES: C(Cn1nc(c2cc(c3nn(CCBr)nn3)ccc2)nn1)Br
• Title of publication: Reactions of organotin tetrazoles: synthesis of functionalised poly-tetrazoles
• Authors of publication: Bethel, Paul A.; Hill, Michael S.; Mahon, Mary F.; Molloy, Kieran C.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 3507
• a: 15.959 ± 0.003 Å
• b: 11.37 ± 0.002 Å
• c: 8.974 ± 0.001 Å
• α: 90°
• β: 102.82 ± 0.01°
• γ: 90°
• Cell volume: 1587.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.1566
• Goodness-of-fit parameter for all reflections: 1.231
• Goodness-of-fit parameter for significantly intense reflections: 1.452
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No