Information card for entry 4107315

Structure parameters

• Formula: C46 H43 Cl2 N2 O P
• Calculated formula: C46 H43 Cl2 N2 O P
• SMILES: ClCCl.p1(c2c3CCCc3c1C(c1[nH]c(C(=c3oc(=C(c4[nH]c(C2(C)C)cc4)c2ccccc2)cc3)c2ccccc2)cc1)(C)C)c1ccccc1
• 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: 11.4831 ± 0.0018 Å
• b: 13.406 ± 0.002 Å
• c: 13.519 ± 0.002 Å
• α: 80.666 ± 0.006°
• β: 86.396 ± 0.006°
• γ: 66.557 ± 0.005°
• Cell volume: 1884.1 ± 0.5 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: 0.0747
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No