Information card for entry 7018110

Structure parameters

• Formula: C12 H8 Br I
• Calculated formula: C12 H8 Br I
• SMILES: Ic1ccc2c3c(ccc(Br)c13)CC2
• Title of publication: Onset of three-centre, four-electron bonding in peri-substituted acenaphthenes: A structural and computational investigation.
• Authors of publication: Aschenbach, Lara K.; Knight, Fergus R.; Randall, Rebecca A. M.; Cordes, David B.; Baggott, Alex; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 3141 - 3153
• a: 7.912 ± 0.003 Å
• b: 11.715 ± 0.005 Å
• c: 11.771 ± 0.005 Å
• α: 90°
• β: 107.423 ± 0.009°
• γ: 90°
• Cell volume: 1041 ± 0.7 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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 significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.3718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.735
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No