Crystallography Open Database

Information card for entry 4327308

Preview

Coordinates	4327308.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5
Chemical name	1,3,5-Tris[2'-((3,5-dimethylpyrazol-1-yl)methyl) phenyl]benzene
Formula	C42 H42 N6
Calculated formula	C42 H42 N6
SMILES	c1(cc(n(n1)Cc1c(cccc1)c1cc(c2c(cccc2)Cn2c(cc(n2)C)C)cc(c2c(cccc2)Cn2c(cc(n2)C)C)c1)C)C
Title of publication	A Tris(pyrazolyl) η6-Arene Ligand That Selects Cu(I) over Cu(II)
Authors of publication	Robert T. Stibrany; Chengmin Zhang; Thomas J. Emge; Harvey J. Schugar; Joseph A. Potenza; Spencer Knapp
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Pages of publication	9713 - 9720
a	24.5701 ± 0.0011 Å
b	24.5701 ± 0.0011 Å
c	10.1453 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	5304.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.295
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
179376 (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 4/32/73.	4327308.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327308.cif
61024	2012-06-20	cif/ Adding structures of 4327308 via cif-deposit CGI script.	4327308.cif