Crystallography Open Database

Information card for entry 4336783

Preview

Coordinates	4336783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H42 Cu F6 N4 P
Calculated formula	C20 H42 Cu F6 N4 P
SMILES	C1C[N]2(CC[N]3(CC[N]1(C(C)(C)C)[Cu]23[N]#CC)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	1,4,7-Triazacyclononane Ligands Bearing Tertiary Alkyl Nitrogen Substituents
Authors of publication	Arumugam Thangavel; Marika Wieliczko; John Bacsa; Christopher C. Scarborough
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13282 - 13287
a	9.0174 ± 0.0006 Å
b	26.739 ± 0.002 Å
c	10.7582 ± 0.0008 Å
α	90°
β	92.39 ± 0.006°
γ	90°
Cell volume	2591.7 ± 0.3 Å³
Cell temperature	110.2 K
Ambient diffraction temperature	110.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2011
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336783.cif
102800	2014-02-22	cif/ Adding structures of 4336783 via cif-deposit CGI script.	4336783.cif