Crystallography Open Database

Information card for entry 4121312

Preview

Coordinates	4121312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H15 B F16 N3 S3 Zn
Calculated formula	C37.06 H15.06 B F16 N3 S3 Zn
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	13.735 ± 0.002 Å
b	13.735 ± 0.002 Å
c	11.4476 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	1870.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1362
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
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.	4121312.cif
107515	2014-03-20	cif/ Adding structures of 4121312 via cif-deposit CGI script.	4121312.cif