Information card for entry 7041068

Structure parameters

• Formula: C106 H94 B2 Ce2 K2 N20 O2
• Calculated formula: C106 H94 B2 Ce2 K2 N20 O2
• SMILES: c12=C(c3ccc4c5ccc6n5[Ce]578([n]1c(C(=c1n5c(=C6c5c(C)cc(cc5C)C)cc1)c1ccc(OC)cc1)cc2)(n34)[n]1cccn1[BH](n1[n]7ccc1)n1[n]8ccc1)c1c(C)cc(cc1C)C.[K+]
• 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: 11.1309 ± 0.0005 Å
• b: 13.3627 ± 0.0006 Å
• c: 19.9803 ± 0.0008 Å
• α: 107.04 ± 0.002°
• β: 103.868 ± 0.002°
• γ: 97.317 ± 0.002°
• Cell volume: 2695.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No