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Information card for entry 7119366
Preview
Coordinates | 7119366.cif |
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Original paper (by DOI) | HTML |
Formula | C32 H20 Cl2 Fe N4 O2 |
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Calculated formula | C32 H20 Cl2 Fe N4 O2 |
SMILES | [Fe]1234(Oc5ccc(Cl)cc5C=[N]1c1cccc5ccc[n]2c15)Oc1ccc(Cl)cc1C=[N]3c1cccc2ccc[n]4c12 |
Title of publication | Symmetry breaking above room temperature in an Fe(ii) spin crossover complex with an N4O2 donor set. |
Authors of publication | Phonsri, Wasinee; Davies, Casey G.; Jameson, Guy N. L.; Moubaraki, Boujemaa; Ward, Jas S.; Kruger, Paul E.; Chastanet, Guillaume; Murray, Keith S. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2017 |
Journal volume | 53 |
Journal issue | 8 |
Pages of publication | 1374 - 1377 |
a | 10.2926 ± 0.0005 Å |
b | 13.0726 ± 0.0005 Å |
c | 19.6371 ± 0.0008 Å |
α | 90.988 ± 0.003° |
β | 93.801 ± 0.003° |
γ | 90.596 ± 0.003° |
Cell volume | 2635.8 ± 0.2 Å3 |
Cell temperature | 308.01 ± 0.1 K |
Ambient diffraction temperature | 308.01 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.091 |
Residual factor for significantly intense reflections | 0.0655 |
Weighted residual factors for significantly intense reflections | 0.1744 |
Weighted residual factors for all reflections included in the refinement | 0.2002 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7119366.html
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