Information card for entry 7031313

Structure parameters

• Formula: C47 H76 N8 O4 Th
• Calculated formula: C47 H76 N8 O4 Th
• SMILES: [Th]1234(OC(C)(C)CN5C=CN(C=45)C(C)C)(OC(C)(CN4C=3N(C=C4)C(C)C)C)(OC(CN3C=CN(C=23)C(C)C)(C)C)OC(C)(C)CN2C=CN(C(C)C)C=12.c1c(cccc1)C
• Title of publication: Homo- and heteroleptic alkoxycarbene f-element complexes and their reactivity towards acidic N-H and C-H bonds.
• Authors of publication: Arnold, Polly L.; Cadenbach, Thomas; Marr, Isobel H.; Fyfe, Andrew A.; Bell, Nicola L.; Bellabarba, Ronan; Tooze, Robert P.; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 38
• Pages of publication: 14346 - 14358
• a: 12.3655 ± 0.0004 Å
• b: 13.2013 ± 0.0005 Å
• c: 15.6014 ± 0.0005 Å
• α: 101.035 ± 0.003°
• β: 90.494 ± 0.002°
• γ: 95.738 ± 0.003°
• Cell volume: 2486.16 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No