Information card for entry 2004912

Structure parameters

• Chemical name: (3,8,12,17-Me~4~-(9,10,11)(18,1,2)pyo~2~-[18]-3,7,12,16-tetraene- 1,4,7,10,13,16-N~6~)tris(isothiocyanato-N)europium tris(isocyanato-N)(2,7,13,18-tertamethyl-3,6,14,17,23,24-hexaazatricyclo [17.3.1.1^8,12^]tetracosa-1(23),8(24),9,11,19,21-hexaene-N^3^,N^6^,N^14^, N^17^,N^23^,N^24^)europium
• Formula: C25 H26 Eu N9 S3
• Calculated formula: C25 H26 Eu N9 S3
• SMILES: [Eu]12345(N=C=S)(N=C=S)(N=C=S)[n]6c7cccc6C(=[N]1CC[N]2=C(C)c1[n]3c(ccc1)C(=[N]4CC[N]5=C7C)C)C
• Title of publication: The β Form of the Macrocyclic Complex [Eu(NCS)~3~(C~22~H~26~N~6~)]
• Authors of publication: Benetollo, F.; Bombieri, G.; Vallarino, L. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1190 - 1193
• a: 8.131 ± 0.003 Å
• b: 10.052 ± 0.004 Å
• c: 18.473 ± 0.004 Å
• α: 100.75 ± 0.04°
• β: 101.52 ± 0.04°
• γ: 99.03 ± 0.04°
• Cell volume: 1423.6 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for all reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.0696
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No