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Information card for entry 4114183
Preview
| Coordinates | 4114183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (EDT-TTF-(CONH2))2 (Mo6Cl14) |
|---|---|
| Formula | C20 H16 Cl14 Mo6 N4 O4 S12 |
| Calculated formula | C20 H16 Cl14 Mo6 N4 O4 S12 |
| SMILES | C(=O)(C1=C(C(=O)N)SC(S1)=C1SC2=C(S1)SCCS2)N.Cl[Mo]1234567[Cl]8[Mo]9%10%11%12%134([Cl]1[Mo]14%14%156%12([Cl]6[Mo]%12%16%17%11%14([Cl]%11[Mo]%145%156%16([Cl]2[Mo]78%13%17%11%14([Cl]%10%12)Cl)([Cl]34)Cl)([Cl]91)Cl)Cl)Cl.C(=O)(C1=C(C(=O)N)SC(=C2SC3=C(S2)SCCS3)S1)N |
| Title of publication | Singular Crystalline β'-Layered Topologies Directed by Ribbons of Self-Complementary Amide...Amide Ring Motifs in [EDT-TTF-(CONH2)2]2X (X = HSO4-, ClO4-, ReO4-, AsF6-): Coupled Activation of Ribbon Curvature, Electron Interactions, and Magnetic Susceptibility |
| Authors of publication | Stéphane A. Baudron; Narcis Avarvari; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Pascale Auban-Senzier |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11583 - 11590 |
| a | 8.9713 ± 0.001 Å |
| b | 12.4561 ± 0.0014 Å |
| c | 12.7006 ± 0.0015 Å |
| α | 114.258 ± 0.013° |
| β | 105.477 ± 0.014° |
| γ | 92.126 ± 0.014° |
| Cell volume | 1229.5 ± 0.3 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114183.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114183.cif |
| 67466 | 2012-09-26 | cif/ Adding structures of 4114183 via cif-deposit CGI script. |
4114183.cif |
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Users of the data should acknowledge the original authors of the
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