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Information card for entry 4341933
Preview
Coordinates | 4341933.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H34 Ca2 N2 O14 |
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Calculated formula | C22 H34 Ca2 N2 O14 |
SMILES | [Ca+2].[O-]C(=O)CN(CC(=O)[O-])Cc1ccccc1.O.O.O |
Title of publication | Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems. |
Authors of publication | Martin-Diaconescu, Vlad; Gennari, Marcello; Gerey, Bertrand; Tsui, Emily; Kanady, Jacob; Tran, Rosalie; Pécaut, Jacques; Maganas, Dimitrios; Krewald, Vera; Gouré, Eric; Duboc, Carole; Yano, Junko; Agapie, Theodor; Collomb, Marie-Noelle; DeBeer, Serena |
Journal of publication | Inorganic chemistry |
Year of publication | 2015 |
Journal volume | 54 |
Journal issue | 4 |
Pages of publication | 1283 - 1292 |
a | 16.8494 ± 0.0006 Å |
b | 9.8491 ± 0.0004 Å |
c | 8.321 ± 0.0004 Å |
α | 90° |
β | 92.118 ± 0.004° |
γ | 90° |
Cell volume | 1379.94 ± 0.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0459 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0757 |
Weighted residual factors for all reflections included in the refinement | 0.0816 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 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/4341933.html
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