Crystallography Open Database

Information card for entry 7028559

Preview

Coordinates	7028559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 B N4 Na O4 S2
Calculated formula	C30 H44 B N4 Na O4 S2
SMILES	[BH](N1C(=S)Nc2c1cccc2)(N1C(=S)Nc2c1cccc2)[H][Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Borate-based ligands with two soft heterocycle/thione groups and their sodium and bismuth complexes.
Authors of publication	Imran, Muhammad; Neumann, Beate; Stammler, Hans-Georg; Monkowius, Uwe; Ertl, Martin; Mitzel, Norbert W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	3
Pages of publication	1267 - 1278
a	19.0481 ± 0.0005 Å
b	20.4629 ± 0.0004 Å
c	20.5596 ± 0.0005 Å
α	64.0371 ± 0.0009°
β	73.6124 ± 0.0009°
γ	66.0668 ± 0.0009°
Cell volume	6532 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1068
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179991 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/85.	7028559.cif
105363	2014-03-12	cif/ Adding structures of 7028559, 7028560, 7028561, 7028562, 7028563, 7028564, 7028565, 7028566 via cif-deposit CGI script.	7028559.cif