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Information card for entry 1505026
Preview
Coordinates | 1505026.cif |
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Original paper (by DOI) | HTML |
Common name | p-CymRuCl2(phenoxbenzimid).EtOAc |
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Formula | C35 H37 Cl2 N3 O4 Ru |
Calculated formula | C35 H37 Cl2 N3 O4 Ru |
SMILES | [Ru]12345(Cl)(Cl)([n]6cn(c7c6cccc7)CC(=O)N6c7ccccc7Oc7c6cccc7)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C.O=C(OCC)C |
Title of publication | Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms. |
Authors of publication | Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J. |
Journal of publication | Journal of medicinal chemistry |
Year of publication | 2007 |
Journal volume | 50 |
Journal issue | 9 |
Pages of publication | 2166 - 2175 |
a | 12.658 ± 0.003 Å |
b | 14.916 ± 0.005 Å |
c | 17.958 ± 0.004 Å |
α | 90° |
β | 102.445 ± 0.018° |
γ | 90° |
Cell volume | 3310.9 ± 1.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.1463 |
Residual factor for significantly intense reflections | 0.0722 |
Weighted residual factors for significantly intense reflections | 0.1101 |
Weighted residual factors for all reflections included in the refinement | 0.1319 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
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. |
1505026.cif |
132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1505026.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505026.cif |
45283 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505024, 1505025, 1505026 via cif-deposit CGI script. |
1505026.cif |
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