Information card for entry 7101758

Structure parameters

• Formula: C55 H64 F4 N4 Th
• Calculated formula: C50 H52 F4 N4 Th
• SMILES: [Th]13456789%10%11([N](C(C)(C)c%13ccc(F)cc%13)=C(N1C(=NC(=N3)c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C
• 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: 24.6845 ± 0.0013 Å
• b: 18.9028 ± 0.001 Å
• c: 20.7781 ± 0.0011 Å
• α: 90°
• β: 95.014 ± 0.001°
• γ: 90°
• Cell volume: 9658.1 ± 0.9 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: 0.0505
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No