Crystallography Open Database

Information card for entry 4349417

Preview

Coordinates	4349417.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)Sc1cc(OC)ccc1.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	10.6074 ± 0.0017 Å
b	31.416 ± 0.005 Å
c	11.3984 ± 0.0019 Å
α	90°
β	95.011 ± 0.002°
γ	90°
Cell volume	3783.9 ± 1.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0305
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.249
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
233970 (current)	2019-11-23	cif/ Adding structures of 4349417 via cif-deposit CGI script.	4349417.cif