Information card for entry 7041070

Structure parameters

• Formula: C81 H91 Lu N6 Na O7
• Calculated formula: C81 H91 Lu N6 Na O7
• SMILES: [Lu]1234567(n8c9ccc8C(c8c(cc(cc8C)C)C)=c8n3c(=C(c3[n]2c(=C(c2n1c9cc2)c1c(cc(cc1C)C)C)cc3)c1ccc(OC)cc1)cc8)[cH]1[cH]4[cH]5[cH]6[cH]71.[Na]1234567[O]8CC[N]97CC[O]4CC[O]5CC[N]6(CC[O]1CC[O]3CC9)CC[O]2CC8.c1cccc(C)c1.c1ccc(cc1)C
• Title of publication: Control of clustering behavior in anionic cerium(iii) corrole complexes: from oligomers to monomers.
• Authors of publication: Armstrong, Keith C.; Hohloch, Stephan; Lohrey, Trevor D.; Zarkesh, Ryan A.; Arnold, John; Anstey, Mitchell R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18653 - 18660
• a: 12.9649 ± 0.0003 Å
• b: 13.6515 ± 0.0003 Å
• c: 21.1015 ± 0.0003 Å
• α: 85.729 ± 0.001°
• β: 73.465 ± 0.002°
• γ: 77.853 ± 0.002°
• Cell volume: 3499.73 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No