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Information card for entry 7023573
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Coordinates | 7023573.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [ [{{Gd(DMSO)}2(HBr3L')(H3Br2L'')}2({mu-}OH)2 ]~18 DMSO |
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Formula | C110 H142 Br10 Gd4 N24 O30 S18 |
Calculated formula | C82 H70 Br10 Gd4 N24 O16 S4 |
SMILES | Brc1ccc2c(C=[N]3[Gd]45678([O]2[Gd]29%10%11%12(Oc%13c(C%14N(C%15=N[N]%16=Cc%17c([O]%18[Gd]%19%16(Oc%16c(c%20n(c(N[N]%11=Cc%11c(O2)ccc(Br)c%11)[n]%12[n]%19%20)N)cc(Br)cc%16)([OH]5[Gd]25%11%18(Oc%12c(C%16N(C(=N3)N7[N]2=%16)/N=C/c2c(O)ccc(Br)c2)cc(Br)cc%12)(Oc2c(C=[N]5Nc3n(c(c5c(O4)ccc(Br)c5)[n]8[n]%113)N)cc(Br)cc2)[O]=S(C)C)([OH]69)(N%15[N]%10=%14)O[S](C)C)ccc(Br)c%17)/N=C/c2c(O)ccc(Br)c2)cc(Br)cc%13)[O]=S(C)C)[O]=S(C)C)c1 |
Title of publication | Oxidant-induced intramolecular triazole formation. |
Authors of publication | Abraham, Maria L.; Schulze, A. Carina; Korthaus, Alexander; Oppel, Iris M. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2013 |
Journal volume | 42 |
Journal issue | 45 |
Pages of publication | 16066 - 16072 |
a | 14.5406 ± 0.0005 Å |
b | 15.8933 ± 0.0006 Å |
c | 18.2622 ± 0.0007 Å |
α | 73.997 ± 0.003° |
β | 85.829 ± 0.003° |
γ | 74.383 ± 0.003° |
Cell volume | 3907 ± 0.3 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 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 | 0.1024 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.0961 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.805 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7023573.html
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