Information card for entry 7101759

Structure parameters

• Formula: C36 H44 F2 N2 Th
• Calculated formula: C36 H44 F2 N2 Th
• SMILES: Fc1ccc(C(=N[Th]23456789([c]%10([c]6([c]7([c]4([c]2%10C)C)C)C)C)([c]2([c]8([c]9([c]5([c]32C)C)C)C)C)N=C(C)c2ccc(F)cc2)C)cc1
• Title of publication: Actinide-mediated coupling of 4-fluorobenzonitrile: synthesis of an eight-membered thorium(IV) tetraazametallacycle.
• Authors of publication: Schelter, Eric J; Morris, David E; Scott, Brian L; Kiplinger, Jaqueline L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 10
• Pages of publication: 1029 - 1031
• a: 12.9201 ± 0.0006 Å
• b: 14.0054 ± 0.0007 Å
• c: 18.2113 ± 0.0009 Å
• α: 90°
• β: 98.677 ± 0.001°
• γ: 90°
• Cell volume: 3257.6 ± 0.3 ų
• Cell temperature: 141 ± 2 K
• Ambient diffraction temperature: 141 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No