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Information card for entry 4336405
Preview
| Coordinates | 4336405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H14 Ce6 N12 O54 |
|---|---|
| Calculated formula | C10 H14 Ce6 N12 O54 |
| SMILES | C1=[O][Ce]234567([OH]8[Ce]9%10%11%12%13([O]%14[Ce]%15%16%17%18%19%20([OH]%10[Ce]%10%21([O]29)([O]=CO%11)(OC=[O]3)([O]%17[Ce]239([O]%16[Ce]8%14([OH]42)([O]=CO%12)(OC=[O]3)(OC=[O]%15)[O]=CO6)([OH]5%10)([O]=CO%18)(OC=[O]%21)ON(=O)=[O]9)[O]=CO%19)[O]=N(=O)[O]%20)(O1)ON(=[O]%13)=O)[O]=N(=O)O7.N(=O)(=O)[O-].N(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].O.O.O.N(=O)(=O)[O-].[NH4+].[NH4+].O.O |
| Title of publication | Crystal Structure and Solution Species of Ce(III) and Ce(IV) Formates: From Mononuclear to Hexanuclear Complexes |
| Authors of publication | Christoph Hennig; Atsushi Ikeda-Ohno; Werner Kraus; Stephan Weiss; Philip Pattison; Hermann Emerich; Paula M. Abdala; Andreas C. Scheinost |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 11734 - 11743 |
| a | 12.3752 ± 0.0017 Å |
| b | 26.152 ± 0.003 Å |
| c | 15.698 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5080.4 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.291 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179467 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64. |
4336405.cif |
| 102396 | 2014-02-20 | cif/ Adding structures of 4336405 via cif-deposit CGI script. |
4336405.cif |
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Users of the data should acknowledge the original authors of the
structural data.