Information card for entry 4105091

Structure parameters

• Formula: C46 H39 Cl N2 O P Rh S
• Calculated formula: C46 H39 Cl N2 O P Rh S
• SMILES: [Rh]1(Cl)([P]2(C3=C4C(=C2C(c2[n]1c(cc2)=C(c1sc(cc1)C(=c1nc(cc1)C3(C)C)c1ccccc1)c1ccccc1)(C)C)CCC4)c1ccccc1)C#[O]
• 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: 2009
• Journal volume: 131
• Pages of publication: 14123 - 14123
• a: 13.669 ± 0.006 Å
• b: 14.829 ± 0.007 Å
• c: 18.824 ± 0.008 Å
• α: 90°
• β: 91.964 ± 0.008°
• γ: 90°
• Cell volume: 3813 ± 3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.1435
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No