Crystallography Open Database

Information card for entry 4343178

Preview

Coordinates	4343178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H45 B Cd N6 O2 S3
Calculated formula	C31 H45 B Cd N6 O2 S3
SMILES	[Cd]123([O]=C(O1)CCCc1ccccc1)[S]=C1N([BH](N4C(=[S]2)N(C=C4)C(C)(C)C)N2C(=[S]3)N(C=C2)C(C)(C)C)C=CN1C(C)(C)C
Title of publication	Synthesis and Structures of Cadmium Carboxylate and Thiocarboxylate Compounds with a Sulfur-Rich Coordination Environment: Carboxylate Exchange Kinetics Involving Tris(2-mercapto-1-t-butylimidazolyl)hydroborato Cadmium Complexes, [Tm(Bu(t))]Cd(O2CR).
Authors of publication	Kreider-Mueller, Ava; Quinlivan, Patrick J.; Owen, Jonathan S.; Parkin, Gerard
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	3835 - 3850
a	19.603 ± 0.003 Å
b	11.4701 ± 0.0015 Å
c	15.472 ± 0.002 Å
α	90°
β	97.844 ± 0.002°
γ	90°
Cell volume	3446.3 ± 0.8 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	0.1699
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343178.cif
137928	2015-06-04	cif/ Adding structures of 4343178 via cif-deposit CGI script.	4343178.cif