Information card for entry 7041067

Structure parameters

• Formula: C71 H83 B Ce K N12 O7
• Calculated formula: C71 H83 B Ce K N12 O7
• SMILES: [Ce]12345(n6c7C(=c8n3c(cc8)=C(c3c(cc(cc3C)C)C)c3n2c(c2n1c(C(c1c(cc(cc1C)C)C)=c6cc7)cc2)cc3)c1ccc(OC)cc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1.[K]1234567[O]8CC[N]96CC[O]5CC[O]4CC[N]7(CC[O]3CC8)CC[O]2CC[O]1CC9
• 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: 12.5047 ± 0.0008 Å
• b: 26.2009 ± 0.0018 Å
• c: 41.444 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13578.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No