Crystallography Open Database

Information card for entry 4319085

4319084 << 4319085 >> 4319086

Preview

Coordinates	4319085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 F3 N4 O3 S2
Calculated formula	C20 H23 F3 N4 O3 S2
Title of publication	Thermally Inert Metal Ammines as Light-Inducible DNA-Targeted Agents. Synthesis, Photochemistry, and Photobiology of a Prototypical Rhodium(III)-Intercalator Conjugate
Authors of publication	Colin G. Barry; Elizabeth C. Turney; Cynthia S. Day; Gilda Saluta; Gregory L. Kucera; Ulrich Bierbach
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	7159 - 7169
a	9.5037 ± 0.0016 Å
b	11.4557 ± 0.0009 Å
c	11.55 ± 0.003 Å
α	64.228 ± 0.011°
β	80.82 ± 0.02°
γ	75.117 ± 0.013°
Cell volume	1092.7 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179270 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/90.	4319085.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319085.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319085.cif
15815	2011-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4319085 via cif-deposit CGI script.	4319085.cif