Crystallography Open Database

Information card for entry 4121575

Preview

Coordinates	4121575.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Br N O2 S
Calculated formula	C8 H6 Br N O2 S
Title of publication	A mild, ferrocene-catalyzed C-h imidation of (hetero)arenes.
Authors of publication	Foo, Klement; Sella, Eran; Thomé, Isabelle; Eastgate, Martin D.; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5279 - 5282
a	10.1024 ± 0.0004 Å
b	20.0404 ± 0.001 Å
c	13.0272 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2637.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0889
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.2136
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
179017 (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 4/12/15.	4121575.cif
110344	2014-04-18	cif/ Updating files of 4121575, 4121576 Original log message: Adding full bibliography for 4121575--4121576.cif.	4121575.cif
108580	2014-04-02	cif/ Adding structures of 4121575 via cif-deposit CGI script.	4121575.cif