Crystallography Open Database

Information card for entry 4316412

Preview

Coordinates	4316412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 N4 O8
Calculated formula	C12 H26 N4 O8
SMILES	[C@@H]1([C@@H](CCC1)O)[NH2+]CC[NH2+][C@@H]1[C@H](CCC1)O.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Amino-Alcohol Ligands: Synthesis and Structure of N,N'-bis(2-hydroxycyclopentyl)ethane-1,2-diamine and Its Salts, and an Assessment of Its Fitness and That of Related Ligands for Complexing Metal Ions
Authors of publication	Alvaro S. de Sousa; Manuel A. Fernandes; Kamentheren Padayachy; Helder M. Marques
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8003 - 8011
a	9.2917 ± 0.0014 Å
b	8.4205 ± 0.0012 Å
c	10.5946 ± 0.0015 Å
α	90°
β	94.578 ± 0.003°
γ	90°
Cell volume	826.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0554
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179244 (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 4/31/64.	4316412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316412.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316412.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' ) &	4316412.cif
9608	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316412 via cif-deposit CGI script.	4316412.cif