Crystallography Open Database

Information card for entry 4341501

Preview

Coordinates	4341501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 B Hg I N3 S6
Calculated formula	C21 H13 B Hg I N3 S6
SMILES	[Hg]12(I)[S]=C3Sc4ccccc4N3[BH](N3c4ccccc4SC3=[S]1)N1c3ccccc3SC1=[S]2
Title of publication	The stability of mercaptobenzothiazole based soft scorpionate complexes.
Authors of publication	Rajasekharan-Nair, Rajeev; Moore, Dean; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	19
Pages of publication	10276 - 10282
a	10.075 ± 0.0006 Å
b	12.71 ± 0.0008 Å
c	19.6116 ± 0.001 Å
α	90°
β	90.334 ± 0.004°
γ	90°
Cell volume	2511.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
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	0.0269
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0431
Weighted residual factors for all reflections included in the refinement	0.0451
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179518 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15.	4341501.cif
126700	2014-11-10	cif/ Adding structures of 4341501, 4341502, 4341503, 4341504, 4341505, 4341506, 4341507 via cif-deposit CGI script.	4341501.cif