Information card for entry 4080628

Structure parameters

• Formula: C27 H35 Cl3 N4 Pd
• Calculated formula: C27 H35 Cl3 N4 Pd
• SMILES: [Pd]12(Cl)([CH2]=[CH]1C2)[C](=C1N(C(C)C)c2ccccc2N1C)=C1N(C(C)C)c2ccccc2N1C.ClCCl
• Title of publication: Synthetic Modification of Acyclic Bent Allenes (Carbodicarbenes) and Further Studies on Their Structural Implications and Reactivities
• Authors of publication: Chen, Wen-Ching; Hsu, Yu-Chen; Lee, Ching-Yu; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2435
• a: 18.0883 ± 0.0007 Å
• b: 9.3309 ± 0.0003 Å
• c: 18.826 ± 0.0008 Å
• α: 90°
• β: 117.989 ± 0.001°
• γ: 90°
• Cell volume: 2805.81 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No