Information card for entry 8103372

Structure parameters

• Formula: C36 H33 Cl Fe N3 O P Pd
• Calculated formula: C36 H33 Cl Fe N3 O P Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)c2[n]1cnc(N1CCOCC1)c2)[cH]1[cH]%10[cH]9[cH]8[cH]71)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Crystal structure of chloro(4-morpholinyl-pyrimidin-6-yl-ferrocenyl-k2C1,N1)(triphenylphosphine-kP)palladium(II), PdCl[Fe(C5H5)(C13H13N3O)][P(C6H5)3]
• Authors of publication: Su-Zhen Bai; Xin-Hua Lou; Lu-Meng Duan; Zhen Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 203
• a: 23.707 ± 0.003 Å
• b: 9.1945 ± 0.001 Å
• c: 17.6282 ± 0.0019 Å
• α: 90°
• β: 106.035 ± 0.001°
• γ: 90°
• Cell volume: 3693 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No