Information card for entry 2201590

Structure parameters

• Chemical name: Bis(benzoylmethyltriphenylphosphonium) hexabromocadmate(II)
• Formula: C52 H44 Br6 Cd2 O2 P2
• Calculated formula: C52 H44 Br6 Cd2 O2 P2
• SMILES: C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Br[Cd]1(Br)[Br][Cd](Br)([Br]1)Br.C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Triphenyl(benzoylmethyl)phosphonium hexabromodicadmate(II): supramolecular aggregation through extensive C—H···Br and C—H···O interactions
• Authors of publication: Baby Mariyatra, Mahimaidoss; Panchanatheswaran, Krishnaswamy; Goeta, Andres E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m694 - m696
• a: 25.7075 ± 0.0015 Å
• b: 10.7351 ± 0.0009 Å
• c: 18.8469 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5201.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes