Information card for entry 4502923

Structure parameters

• Formula: C30 H43 Br F4 I2 P2 Pd
• Calculated formula: C30 H43 Br F4 I2 P2 Pd
• SMILES: c12c3cccc2C[P]([Pd]1([P](C3)(C(C)(C)C)C(C)(C)C)Br)(C(C)(C)C)C(C)(C)C.Fc1c(I)c(F)c(F)c(I)c1F
• Title of publication: Neutral Organometallic Halogen Bond Acceptors: Halogen Bonding in Complexes of PCPPdX (X = Cl, Br, I) with Iodine (I(2)), 1,4-Diiodotetrafluorobenzene (F4DIBz), and 1,4-Diiodooctafluorobutane (F8DIBu).
• Authors of publication: Johnson, Magnus T.; Džolić, Zoran; Cetina, Mario; Wendt, Ola F.; Ohrström, Lars; Rissanen, Kari
• Journal of publication: Crystal growth & design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 362 - 368
• a: 17.1567 ± 0.0006 Å
• b: 13.1863 ± 0.0006 Å
• c: 15.6856 ± 0.0007 Å
• α: 90°
• β: 93.978 ± 0.002°
• γ: 90°
• Cell volume: 3540.1 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No