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Information card for entry 7109699
Preview
Coordinates | 7109699.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H74 N2 O12 Rh2 S2 |
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Calculated formula | C58 H74 N2 O12 Rh2 S2 |
SMILES | [Rh]1234([Rh]56([S](=O)(C)C)([O]=C(O1)C(Cc1cc(CC(C(=[O]2)O5)(C)C)cc(c1)C#C[C@H]1[C@H]2[C@H]5C(=O)NC[C@H]5[C@@H]1CC2)(C)C)[O]=C(O3)C(Cc1cc(CC(C(=[O]6)O4)(C)C)cc(c1)C#C[C@@H]1[C@H]2CC[C@@H]1[C@H]1C(=O)NC[C@@H]21)(C)C)[S](=O)(C)C |
Title of publication | Hydrogen-bond mediated regio- and enantioselectivity in a C-H amination reaction catalysed by a supramolecular Rh(II) complex |
Authors of publication | Thorsten Hoke; Eberhardt Herdtweck; Thorsten Bach |
Journal of publication | Chem.Commun. |
Year of publication | 2013 |
Journal volume | 49 |
Pages of publication | 8009 |
a | 9.8534 ± 0.0002 Å |
b | 11.5276 ± 0.0003 Å |
c | 27.9228 ± 0.0007 Å |
α | 90° |
β | 98.7291 ± 0.0009° |
γ | 90° |
Cell volume | 3134.9 ± 0.13 Å3 |
Cell temperature | 123 ± 1 K |
Ambient diffraction temperature | 123 ± 1 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0192 |
Residual factor for significantly intense reflections | 0.0186 |
Weighted residual factors for significantly intense reflections | 0.0492 |
Weighted residual factors for all reflections included in the refinement | 0.0497 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180202 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/96. |
7109699.cif |
132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7109699.cif |
130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7109699.cif |
106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7109699.cif |
88115 | 2013-09-03 | cif/ Adding structures of 7109699 via cif-deposit CGI script. |
7109699.cif |
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