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Information card for entry 1501700
Preview
| Coordinates | 1501700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H45 N2 O3 Sb |
|---|---|
| Calculated formula | C37 H45 N2 O3 Sb |
| SMILES | [Sb]1(Oc2c(O1)c(c1N3CCN(c1c2C(C)(C)C)CC3)C(C)(C)C)(c1ccccc1)(c1ccccc1)(c1ccccc1)[OH]C |
| Title of publication | Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen. |
| Authors of publication | Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 29 |
| Pages of publication | 8271 - 8281 |
| a | 10.0526 ± 0.0002 Å |
| b | 11.8361 ± 0.0003 Å |
| c | 14.5638 ± 0.0003 Å |
| α | 88.56° |
| β | 82.17° |
| γ | 68.61° |
| Cell volume | 1597.88 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0227 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501700.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501700.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501700.cif |
| 35052 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501700 via cif-deposit CGI script. |
1501700.cif |
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Users of the data should acknowledge the original authors of the
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