Crystallography Open Database

Information card for entry 4349420

Preview

Coordinates	4349420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 B Cd F N6 S4
Calculated formula	C27 H38 B Cd F N6 S4
SMILES	[Cd]12([S]=C3N([BH](N4C(=[S]2)N(C=C4)C(C)(C)C)N2C(=[S]1)N(C=C2)C(C)(C)C)C=CN3C(C)(C)C)Sc1ccc(F)cc1
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	10.2278 ± 0.0011 Å
b	33.45 ± 0.004 Å
c	10.4301 ± 0.0012 Å
α	90°
β	114.637 ± 0.002°
γ	90°
Cell volume	3243.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.075
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
233975 (current)	2019-11-23	cif/ Adding structures of 4349420 via cif-deposit CGI script.	4349420.cif