Crystallography Open Database

Information card for entry 4029147

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Coordinates	4029147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 Cl2 Cu N4 O9
Calculated formula	C26 H38 Cl2 Cu N4 O9
Title of publication	Full Control of the Regiospecific N-Functionalization of C-Functionalized Cyclam Bisaminal Derivatives and Application to the Synthesis of their TETA, TE2A, and CB-TE2A Analogues.
Authors of publication	Camus, Nathalie; Halime, Zakaria; Le Bris, Nathalie; Bernard, Hélène; Platas-Iglesias, Carlos; Tripier, Raphaël
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	1885 - 1899
a	8.9495 ± 0.0016 Å
b	13.606 ± 0.002 Å
c	25.842 ± 0.005 Å
α	77.317 ± 0.015°
β	82.748 ± 0.014°
γ	89.651 ± 0.014°
Cell volume	3044.6 ± 0.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3102
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.2101
Goodness-of-fit parameter for all reflections included in the refinement	0.853
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4029147.cif
106727	2014-03-15	cif/ Adding structures of 4029140, 4029141, 4029142, 4029143, 4029144, 4029145, 4029146, 4029147, 4029148, 4029149, 4029150 via cif-deposit CGI script.	4029147.cif