Information card for entry 7020234

Structure parameters

• Formula: C18 H12 Bi Br3 F3 P Se
• Calculated formula: C18 H12 Bi Br3 F3 P Se
• SMILES: c1(ccc(cc1)F)P(=[Se])(c1ccc(cc1)F)c1ccc(cc1)F.[Bi](Br)(Br)Br
• Title of publication: Formation of M4Se4 cuboids (M = As, Sb, Bi) via secondary pnictogen-chalcogen interactions in the co-crystals MX3·Se=P(p-FC6)H4)3 (M = As, X = Br; M = Sb, X = Cl; M = Bi, X = Cl, Br).
• Authors of publication: Alhanash, Fatma B.; Barnes, Nicholas A.; Brisdon, Alan K.; Godfrey, Stephen M.; Pritchard, Robin G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10211 - 10218
• a: 16.3328 ± 0.0008 Å
• b: 16.3328 ± 0.0008 Å
• c: 16.3328 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4356.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No