Crystallography Open Database

Information card for entry 4121311

Preview

Coordinates	4121311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F N3 S3 Zn
Calculated formula	C16 H12 F N3 S3 Zn
SMILES	C123Sc4[n]([Zn]2(F)([n]2c(S1)cccc2)[n]1c(S3)cccc1)cccc4
Title of publication	Synthesis, Structure, and Reactivity of a Terminal Organozinc Fluoride Compound: Hydrogen Bonding, Halogen Bonding, and Donor-Acceptor Interactions
Authors of publication	Wesley Sattler; Serge Ruccolo; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18714 - 18717
a	14.3162 ± 0.0009 Å
b	13.2855 ± 0.0008 Å
c	9.0351 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1718.46 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121311.cif
107514	2014-03-20	cif/ Adding structures of 4121311 via cif-deposit CGI script.	4121311.cif