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Information card for entry 1541899
Preview
Coordinates | 1541899.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H30 Cl2 Fe N10 O10 |
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Calculated formula | C36 H30 Cl2 Fe N10 O10 |
SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Fe]1234([n]5[nH]c(c6c(OC)cccc6)cc5c5[n]1c(ccc5)c1[n]2[nH]c(c1)c1ccccc1OC)[n]1[nH]ccc1c1[n]3c(ccc1)c1[n]4[nH]cc1 |
Title of publication | Snapshots of a solid-state transformation: coexistence of three phases trapped in one crystal |
Authors of publication | Aromí, G.; Beavers, C. M.; Sánchez Costa, J.; Craig, G. A.; Mínguez Espallargas, G.; Orera, A.; Roubeau, O. |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 4 |
Pages of publication | 2907 |
a | 15.679 ± 0.012 Å |
b | 20.102 ± 0.015 Å |
c | 24.601 ± 0.018 Å |
α | 90° |
β | 90.221 ± 0.008° |
γ | 90° |
Cell volume | 7754 ± 10 Å3 |
Cell temperature | 250 ± 2 K |
Ambient diffraction temperature | 250 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1349 |
Residual factor for significantly intense reflections | 0.0696 |
Weighted residual factors for significantly intense reflections | 0.1604 |
Weighted residual factors for all reflections included in the refinement | 0.2093 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
181581 (current) | 2016-04-05 | cif/ Updating files of 1541896, 1541897, 1541898, 1541899, 1541900, 1541901, 1541902, 1541903, 1541904 Original log message: Adding full bibliography for 1541896--1541904.cif. |
1541899.cif |
173540 | 2016-01-06 | cif/ Adding structures of 1541896, 1541897, 1541898, 1541899, 1541900, 1541901, 1541902, 1541903, 1541904 via cif-deposit CGI script. |
1541899.cif |
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Users of the data should acknowledge the original authors of the
structural data.