Crystallography Open Database

Information card for entry 4104670

Preview

Coordinates	4104670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 B10 Cl Pd S2
Calculated formula	C16 H23 B10 Cl Pd S2
SMILES	[Pd]12(Cl)[S](C[C]3456[B]7892[C]2%10%11(C[S]1c1ccccc1)[BH]137[BH]374[BH]4%125[BH]568[BH]68%12[BH]%1274[BH]213[BH]%118%12[BH]9%1056)c1ccccc1
Title of publication	Carborane-Based Pincers: Synthesis and Structure of SeBSe and SBS Pd(II) Complexes
Authors of publication	Alexander M. Spokoyny; Matthew G. Reuter; Charlotte L. Stern; Mark A. Ratner; Tamar Seideman; Chad A. Mirkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9482 - 9483
a	10.4063 ± 0.0004 Å
b	15.4367 ± 0.0005 Å
c	27.923 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4485.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
178792 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/46.	4104670.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104670.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104670.cif
29696	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104670 via cif-deposit CGI script.	4104670.cif