Information card for entry 7007107

Structure parameters

• Common name: solid solution of 1-ethynyl-12-bromo-para-carborane in 1,12- bis(ethynyl)-para-carborane (1:2)
• Chemical name: solid solution of 1-ethynyl-12-bromo-para-carborane in 1,12-bis(ethynyl)-para-carborane (1:2)
• Formula: C5.34 H11.67 B10 Br0.33
• Calculated formula: C5.32 H11.66 B10 Br0.34
• Title of publication: Synthetic and structural studies on C-ethynyl- and C-bromo-carboranes.
• Authors of publication: Fox, Mark A.; Cameron, Audrey M.; Low, Paul J.; Paterson, Michael A. J.; Batsanov, Andrei S.; Goeta, Andrés E; Rankin, David W. H.; Robertson, Heather E.; Schirlin, Julien T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 29
• Pages of publication: 3544 - 3560
• a: 7.2696 ± 0.0008 Å
• b: 7.5132 ± 0.0008 Å
• c: 10.9317 ± 0.0011 Å
• α: 83.05 ± 0.01°
• β: 73.66 ± 0.01°
• γ: 80.34 ± 0.01°
• Cell volume: 563.11 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No