Information card for entry 7108843

Structure parameters

• Formula: C19 H17 Br0.69 Cl3.32 P
• Calculated formula: C19 H17 Br0.688 Cl3.31201 P
• Title of publication: Direct evidence of a multicentre halogen bond: unexpected contraction of the P-XXX-P fragment in triphenylphosphine dihalides
• Authors of publication: Kirill Nikitin; Helge Muller-Bunz; Declan Gilheany
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 1434 - 1436
• a: 15.9738 ± 0.0002 Å
• b: 15.9738 ± 0.0002 Å
• c: 15.9738 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4075.91 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No