Crystallography Open Database

Information card for entry 4349416

Preview

Coordinates	4349416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H47 B Cd N6 S4
Calculated formula	C31 H47 B Cd N6 S4
SMILES	[Cd]12([S]=C3N([BH](N4C(=[S]1)N(C=C4)C(C)(C)C)N1C(=[S]2)N(C=C1)C(C)(C)C)C=CN3C(C)(C)C)Sc1ccc(cc1)C(C)(C)C
Title of publication	Tris(2-mercaptoimidazolyl)hydroborato Cadmium Thiolate Complexes, [Tm<sup>Bu<sup>t</sup></sup>]CdSAr: Thiolate Exchange at Cadmium in a Sulfur-Rich Coordination Environment.
Authors of publication	Kreider-Mueller, Ava; Quinlivan, Patrick J.; Owen, Jonathan S.; Parkin, Gerard
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	8
Pages of publication	4644 - 4654
a	10.87 ± 0.003 Å
b	20.191 ± 0.005 Å
c	16.929 ± 0.004 Å
α	90°
β	104.297 ± 0.003°
γ	90°
Cell volume	3600.4 ± 1.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.0504
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
233968 (current)	2019-11-23	cif/ Adding structures of 4349416 via cif-deposit CGI script.	4349416.cif