Information card for entry 4107318

Structure parameters

• Formula: C51 H53 N2 O P Pd
• Calculated formula: C51 H53 N2 O P Pd
• SMILES: [Pd]123[P]4(C5=C6CCCC6=C4C(c4n3c(C(=c3[o]1c(=C(c1n2c(C5(C)C)cc1)c1ccccc1)cc3)c1ccccc1)cc4)(C)C)c1ccccc1.CCCCCC
• Title of publication: Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N2,X-Mixed Donor Ligands for Designing Reactive Transition-Metal Complexes
• Authors of publication: Yoshihiro Matano; Tooru Miyajima; Noriaki Ochi; Takashi Nakabuchi; Motoo Shiro; Yoshihide Nakao; Shigeyoshi Sakaki; Hiroshi Imahori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 990 - 1002
• a: 11.056 ± 0.002 Å
• b: 13.536 ± 0.003 Å
• c: 14.851 ± 0.003 Å
• α: 108.605 ± 0.003°
• β: 93.413 ± 0.001°
• γ: 100.105 ± 0.003°
• Cell volume: 2057.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No