Crystallography Open Database

Information card for entry 4310657

Preview

Coordinates	4310657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H27 Cl2 Cu N5 O12
Calculated formula	C13 H27 Cl2 Cu N5 O12
SMILES	[Cu]123[N]4=C(O)[C@](C[NH]1CC[NH]2C[C@@](N(=O)=O)(C[NH]3CC4)C)(CO)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]123[N]4=C(O)[C@@](C[NH]1CC[NH]2C[C@](N(=O)=O)(C[NH]3CC4)C)(CO)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Functionalized Macrocycles from Functionalized Tetra-Amines: Pendent-Arm Macrocycles Derived from Dichloropivalic Acid
Authors of publication	Paul V. Bernhardt; Jack M. Harrowfield; Yang Kim; George A. Koutsantonis; Young Hoon Lee; Pierre Thuéry
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1681 - 1688
a	8.2116 ± 0.0003 Å
b	20.1409 ± 0.0011 Å
c	13.2167 ± 0.0006 Å
α	90°
β	99.051 ± 0.003°
γ	90°
Cell volume	2158.68 ± 0.17 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	0.0797
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
179145 (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 4/31/06.	4310657.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4310657.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310657.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310657.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4310657.cif
2145	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310657 via cif-deposit CGI script.	4310657.cif