Crystallography Open Database

Information card for entry 4315934

Preview

Coordinates	4315934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H29 Li N4
Calculated formula	C44 H29 Li N4
SMILES	c12ccc3C(=c4ccc5=C(c6ccc7=C(C8=[CH](C(=CN8)C=1c1ccccc1)[Li]([n]23)(n45)[n]67)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Lithium Complexes of N-Confused Porphyrin
Authors of publication	Saovalak Sripothongnak; Christopher J. Ziegler
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5789 - 5791
a	13.618 ± 0.006 Å
b	17.109 ± 0.008 Å
c	14.865 ± 0.007 Å
α	90°
β	114.863 ± 0.009°
γ	90°
Cell volume	3142 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1247
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179239 (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 4/31/59.	4315934.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 {}'	4315934.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315934.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315934.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' ) &	4315934.cif
9101	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4315934 via cif-deposit CGI script.	4315934.cif