Information card for entry 4107316

Structure parameters

• Formula: C50 H51 Cl2 N3 O P Rh
• Calculated formula: C50 H51 Cl2 N3 O P Rh
• SMILES: [Rh]123(Cl)([P]4(C5=C6C(=C4C(c4[n]1c(cc4)=C(c1n2c(cc1)C(=c1[n]3c(cc1)C5(C)C)c1ccccc1)c1ccccc1)(C)C)CCC6)c1ccccc1)CCl.O(CC)CC
• 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: 9.57301 ± 0.00017 Å
• b: 10.8775 ± 0.0002 Å
• c: 40.2774 ± 0.0007 Å
• α: 90°
• β: 90.5195 ± 0.0007°
• γ: 90°
• Cell volume: 4193.93 ± 0.13 ų
• Cell temperature: 100.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No