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Information card for entry 7052169
Preview
Coordinates | 7052169.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ((R/S)-EDT-TTF(SMe)-oxazoline)2(Mo6Cl14) |
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Formula | C26 H26 Cl14 Mo6 N2 O2 S14 |
Calculated formula | C26 H26 Cl14 Mo6 N2 O2 S14 |
SMILES | C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)SC)C1=NC(CO1)C.[Cl]12[Mo]345678(Cl)[Mo]9%10%11%12%131(Cl)[Cl]3[Mo]13%14%157%12([Cl]7[Mo]%12%16%17%11%14([Cl]%11[Mo]%146%157%16([Cl]4[Mo]28%13%17%11%14([Cl]%10%12)Cl)([Cl]53)Cl)([Cl]91)Cl)Cl.C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)SC)C1=NC(CO1)C |
Title of publication | O⋯S vs. N⋯S intramolecular nonbonded interactions in neutral and radical cation salts of TTF-oxazoline derivatives: synthesis, theoretical investigations, crystalline structures, and physical properties |
Authors of publication | Réthoré, Céline; Madalan, Augustin; Fourmigué, Marc; Canadell, Enric; Lopes, Elsa B.; Almeida, Manuel; Clérac, Rodolphe; Avarvari, Narcis |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 8 |
Pages of publication | 1468 |
a | 9.563 Å |
b | 12.095 Å |
c | 13.129 Å |
α | 73.31° |
β | 69.31° |
γ | 88.65° |
Cell volume | 1355.62 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.162 |
Residual factor for significantly intense reflections | 0.06 |
Weighted residual factors for significantly intense reflections | 0.0955 |
Weighted residual factors for all reflections included in the refinement | 0.1181 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.7107 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/7052169.html
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