Crystallography Open Database

Information card for entry 4329547

Preview

Coordinates	4329547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 Cl2 Cu N5 O11
Calculated formula	C17 H31 Cl2 Cu N5 O11
Title of publication	Monopicolinate Cyclen and Cyclam Derivatives for Stable Copper(II) Complexation
Authors of publication	Luís M. P. Lima; David Esteban-Gómez; Rita Delgado; Carlos Platas-Iglesias; Raphaël Tripier
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6916 - 6927
a	15.5459 ± 0.0003 Å
b	14.764 ± 0.0003 Å
c	21.8188 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5007.84 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
179398 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95.	4329547.cif
78604	2013-04-02	cif/ Adding structures of 4329547 via cif-deposit CGI script.	4329547.cif