Information card for entry 7017218

Structure parameters

• Formula: C186 H162 B8 F32 N42 Ni4 O12
• Calculated formula: C186 H162 B6 F24 N42 Ni4 O12
• SMILES: [Ni]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1cc(ccc1)c1cc(Cn6[n]7[Ni]89%10([n]%11c(cccc%11)c7cc6)[n]6c(cccc6)c6[n]8n(cc6)Cc6cc(ccc6)c6cc(Cn7[n]8[Ni]%11%12([n]%13c(cccc%13)c%13[n]%11n(cc%13)Cc%11cc(c%13cc(Cn%14[n]3c(c3[n]2cccc3)cc%14)ccc%13)ccc%11)([n]2c(cccc2)c8cc7)[n]2c(cccc2)c2[n]%12n(cc2)Cc2cc(ccc2)c2cc(Cn3[n]7[Ni]8%11([n]%12c(cccc%12)c%12[n]8n(cc%12)Cc8cc(c%12cc(Cn%13[n]5c(c5[n]4cccc5)cc%13)ccc%12)ccc8)([n]4c(cccc4)c4[n]%11n(cc4)Cc4cc(c5cc(Cn8[n]%10c(c%10[n]9cccc%10)cc8)ccc5)ccc4)[n]4c(cccc4)c7cc3)ccc2)ccc6)ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C
• Title of publication: Structures, host-guest chemistry and mechanism of stepwise self-assembly of M(4)L(6) tetrahedral cage complexes.
• Authors of publication: Hall, Benjamin R.; Manck, Lauren E.; Tidmarsh, Ian S.; Stephenson, Andrew; Taylor, Brian F.; Blaikie, Emma J.; Griend, Douglas A Vander; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12132 - 12145
• a: 37.1159 ± 0.0012 Å
• b: 37.0889 ± 0.0011 Å
• c: 37.974 ± 0.0012 Å
• α: 90°
• β: 118.119 ± 0.002°
• γ: 90°
• Cell volume: 46105 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.3904
• Weighted residual factors for all reflections included in the refinement: 0.4095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.705
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No