Information card for entry 4502922

Structure parameters

• Formula: C24 H43 Br I2 P2 Pd
• Calculated formula: C24 H43 Br I2 P2 Pd
• SMILES: [Pd]12(Br)[P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.II
• 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: 11.2641 ± 0.0003 Å
• b: 15.8359 ± 0.0005 Å
• c: 17.0352 ± 0.0005 Å
• α: 90°
• β: 90.879 ± 0.002°
• γ: 90°
• Cell volume: 3038.33 ± 0.15 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No