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Information card for entry 4001341
Preview
Coordinates | 4001341.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H56 Fe N7 O2 S32 |
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Calculated formula | C54 H52 Fe N7 O2 S32 |
SMILES | C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.CC[N+](CC)(CC)CC.O.O |
Title of publication | Phase Transition from Mott Insulating Phase into the Charge Ordering Phase with Molecular Deformation in Charge-Transfer Salts κ-(ET)4[M(CN)6][N(C2H5)4]·2H2O (M = CoIIIand FeIII) |
Authors of publication | Ota, Akira; Ouahab, Lahcène; Golhen, Stéphane; Yoshida, Yukihiro; Maesato, Mitsuhiko; Saito, Gunzi; Świetlik, Roman |
Journal of publication | Chemistry of Materials |
Year of publication | 2007 |
Journal volume | 19 |
Journal issue | 10 |
Pages of publication | 2455 |
a | 11.261 ± 0.005 Å |
b | 8.941 ± 0.005 Å |
c | 38.433 ± 0.005 Å |
α | 90 ± 0.005° |
β | 91.463 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 3868 ± 3 Å3 |
Cell temperature | 295 K |
Ambient diffraction temperature | 295 K |
Number of distinct elements | 6 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.0589 |
Residual factor for significantly intense reflections | 0.0403 |
Weighted residual factors for significantly intense reflections | 0.1149 |
Weighted residual factors for all reflections included in the refinement | 0.1463 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
Diffraction radiation wavelength | 0.71069 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/4001341.html
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Users of the data should acknowledge the original authors of the
structural data.