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Information card for entry 4338732
Preview
| Coordinates | 4338732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H80 Cl0 Cu N8 O16 |
|---|---|
| Calculated formula | C76 H93 Cl Cu N8 O18 |
| SMILES | c1c2c3cc4c1OCOc1c5c6c(cc1C4CCCCC)C(c1c(c4c7c(c1)C(c1c(c(c(c(c1)C3CCCC)OCO2)COCc1[n](ccn1C)[Cu]1(OC(C)=[O]1)([n]1c(COC5)n(cc1)C)[n]1c(COC4)n(cc1)C)OCO7)CCCCC)OCO6)CCCCC.CN(C)C=O.CC#N.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Supramolecular Control of a Mononuclear Biomimetic Copper(II) Center: Bowl Complexes vs Funnel Complexes. |
| Authors of publication | Gout, Jérôme; Višnjevac, Aleksandar; Rat, Stéphanie; Parrot, Arnaud; Hessani, Assia; Bistri, Olivia; Le Poul, Nicolas; Le Mest, Yves; Reinaud, Olivia |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 12 |
| Pages of publication | 6224 - 6234 |
| a | 32.664 ± 0.002 Å |
| b | 11.655 ± 0.001 Å |
| c | 21.955 ± 0.002 Å |
| α | 90° |
| β | 101.715 ± 0.006° |
| γ | 90° |
| Cell volume | 8184.1 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.338 |
| Residual factor for significantly intense reflections | 0.1911 |
| Weighted residual factors for significantly intense reflections | 0.4506 |
| Weighted residual factors for all reflections included in the refinement | 0.5558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179490 (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 4/33/87. |
4338732.cif |
| 119097 | 2014-07-05 | cif/ Updating files of 4338732 Original log message: Adding full bibliography for 4338732.cif. |
4338732.cif |
| 115965 | 2014-06-06 | cif/ Adding structures of 4338732 via cif-deposit CGI script. |
4338732.cif |
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