Crystallography Open Database

Information card for entry 4065223

Preview

Coordinates	4065223.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ms_lhmcbv_0m
Formula	C9 H13 Br N4 S
Calculated formula	C9 H13 Br N4 S
SMILES	[Br-].S=C1N(C)C=CN1Cn1c[n+](C)cc1
Title of publication	New Mixed-Donor Bidentate Ligands Based on N-Heterocyclic Carbene and Thione Donors
Authors of publication	Slivarichova, Miriam; Ahmad, Ruaa; Kuo, Yu-Ying; Nunn, Joshua; Haddow, Mairi F.; Othman, Hafiizah; Owen, Gareth R.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	17
Pages of publication	4779
a	7.7977 ± 0.0001 Å
b	11.2416 ± 0.0002 Å
c	13.558 ± 0.0002 Å
α	90°
β	105.535 ± 0.001°
γ	90°
Cell volume	1145.06 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0181
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178545 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/52.	4065223.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065223.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065223.cif
33212	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065223, 4065224, 4065225, 4065226, 4065227, 4065228 via cif-deposit CGI script.	4065223.cif