Information card for entry 7018852

Structure parameters

• Common name: (Co2Na1(immp-Br)6)(BF4)
• Formula: C54 H54 B Br6 Co2 F4 N6 Na O12
• Calculated formula: C54 H54 B Br6 Co2 F4 N6 Na O12
• SMILES: [B](F)(F)(F)[F-].C[O]1c2cc(cc3c2[O]2[Co]45([N](=Cc6cc(Br)cc(c6O4)OC)C)([N](=Cc4c([O]5[Na]5612[O](C)c1cc(cc2c1[O]5[Co]15([N](=C2)C)([N](=Cc2cc(Br)cc(OC)c2O1)C)[N](=Cc1c([O]65)c(OC)cc(Br)c1)C)Br)c(OC)cc(Br)c4)C)[N](=C3)C)Br
• Title of publication: Investigating the solid state hosting abilities of homo- and hetero-valent [Co(7)] metallocalix[6]arenes.
• Authors of publication: Meally, Seán T; McDonald, Cecelia; Kealy, Patrick; Taylor, Stephanie M.; Brechin, Euan K.; Jones, Leigh F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5610 - 5616
• a: 24.774 ± 0.005 Å
• b: 15.542 ± 0.003 Å
• c: 15.416 ± 0.003 Å
• α: 90°
• β: 93.61 ± 0.03°
• γ: 90°
• Cell volume: 5924 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No