Crystallography Open Database

Information card for entry 4082480

Preview

Coordinates	4082480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H36 B Cl2 N3 Zn
Calculated formula	C41 H36 B Cl2 N3 Zn
SMILES	[Zn]12(Cl)(Cl)[n]3c(cc(C#Cc4cc(B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)ccc4)cc3c3[n]2cccc3)c2[n]1cccc2
Title of publication	Terpyridine‒Triarylborane Conjugates for the Dual Complexation of Zinc(II) Cation and Fluoride Anion
Authors of publication	Lee, Young Hoon; Nghia, Nguyen Van; Go, Min Jeong; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	3
Pages of publication	753
a	16.101 ± 0.003 Å
b	13.544 ± 0.003 Å
c	15.993 ± 0.003 Å
α	90°
β	93.91 ± 0.03°
γ	90°
Cell volume	3479.5 ± 1.2 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	0.0549
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.63 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178713 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/24.	4082480.cif
104417	2014-03-11	cif/ Adding structures of 4082478, 4082479, 4082480, 4082481 via cif-deposit CGI script.	4082480.cif