Information card for entry 7211926

Structure parameters

• Formula: C12 H31 Br2 N O2 Pd S2
• Calculated formula: C12 H31 Br2 N O2 Pd S2
• SMILES: [Pd]12(Br)[S](CC[NH]2CC[S]1CC(C)C)CC(C)C.[Br-].O.O
• Title of publication: Crystallographic analysis of different water‒halide cluster blends in cationic [(SNS)PdII] pincer complexes
• Authors of publication: Bai, Shi-Qiang; Quek, Gabriel Y. H.; Koh, Lip Lin; Andy Hor, T. S.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 226
• a: 5.4127 ± 0.0004 Å
• b: 13.6387 ± 0.001 Å
• c: 15.2316 ± 0.0012 Å
• α: 67.588 ± 0.001°
• β: 85.211 ± 0.002°
• γ: 80.964 ± 0.002°
• Cell volume: 1026.25 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No