Crystallography Open Database

Information card for entry 4317659

Preview

Coordinates	4317659.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	(2-C5H4N)CH2N{CH2CH2N(H)Ts}2.EtOH
Formula	C26 H36 N4 O5 S2
Calculated formula	C26 H36 N4 O5 S2
SMILES	n1ccccc1CN(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C.CCO
Title of publication	New Diamide-Diamine Ligands and their Zirconium and Hafnium Dichloride and Bis(dimethylamide) Complexes
Authors of publication	Michael E. G. Skinner; Yahong Li; Philip Mountford
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1110 - 1119
a	16.918 ± 0.0005 Å
b	13.649 ± 0.0005 Å
c	25.976 ± 0.0006 Å
α	90°
β	105.271 ± 0.002°
γ	90°
Cell volume	5786.4 ± 0.3 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0469
Goodness-of-fit parameter for significantly intense reflections	1.0339
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4317659.cif
288252	2023-12-12	cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name.	4317659.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4317659.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4317659.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 {}'	4317659.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317659.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317659.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' ) &	4317659.cif
13935	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317659 via cif-deposit CGI script.	4317659.cif