Crystallography Open Database

Information card for entry 4349418

Preview

Coordinates	4349418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H47 B Cd N6 O S4
Calculated formula	C34 H47 B Cd N6 O 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(OC)cc1.c1ccccc1
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	10.643 ± 0.004 Å
b	11.195 ± 0.004 Å
c	15.768 ± 0.005 Å
α	94.945 ± 0.004°
β	91.717 ± 0.005°
γ	94.344 ± 0.004°
Cell volume	1865.1 ± 1.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0274
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
233972 (current)	2019-11-23	cif/ Adding structures of 4349418 via cif-deposit CGI script.	4349418.cif