Information card for entry 7040751

Structure parameters

• Chemical name: 4,4'-dibromo-2,2'-bipyridine
• Formula: C10 H6 Br2 N2
• Calculated formula: C10 H6 Br2 N2
• SMILES: c1cc(cc(n1)c1cc(ccn1)Br)Br
• Title of publication: Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes for iTMC-LEECs.
• Authors of publication: Suhr, Kristin J.; Bastatas, Lyndon D.; Shen, Yulong; Mitchell, Lauren A.; Frazier, Gary A.; Taylor, David W.; Slinker, Jason D.; Holliday, Bradley J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17807 - 17823
• a: 3.9238 ± 0.0011 Å
• b: 15.66 ± 0.005 Å
• c: 7.824 ± 0.002 Å
• α: 90°
• β: 93.273 ± 0.009°
• γ: 90°
• Cell volume: 480 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No