Crystallography Open Database

Information card for entry 4349419

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Coordinates	4349419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 B Cd N7 S3 Se
Calculated formula	C26 H38 B Cd N7 S3 Se
SMILES	[Cd]12([Se]c3ncccc3)[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
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	10.27 ± 0.002 Å
b	32.396 ± 0.007 Å
c	10.672 ± 0.002 Å
α	90°
β	114.875 ± 0.003°
γ	90°
Cell volume	3221.2 ± 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	0.0445
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
233973 (current)	2019-11-23	cif/ Adding structures of 4349419 via cif-deposit CGI script.	4349419.cif