Information card for entry 7034199

Structure parameters

• Formula: C26 H38 N2 O2 P2 Pd
• Calculated formula: C26 H38 N2 O2 P2 Pd
• SMILES: [Pd]12([P](CC[P]1(CC)CC)(CC)CC)N(C(=O)N(C2=O)Cc1ccccc1)Cc1ccccc1
• Title of publication: Cyclic tetramers of a five-membered palladacycle based on a head-to-tail-linked isocyanate dimer and their reactivity in cyclotrimerization of isocyanates.
• Authors of publication: Lee, Seon Gye; Choi, Keun-Young; Kim, Yong-Joo; Park, SuJin; Lee, Soon W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6537 - 6545
• a: 19.3654 ± 0.0008 Å
• b: 14.0152 ± 0.0006 Å
• c: 21.2584 ± 0.0009 Å
• α: 90°
• β: 110.422 ± 0.001°
• γ: 90°
• Cell volume: 5407.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0855
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No