Crystallography Open Database

Information card for entry 4066700

Preview

Coordinates	4066700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.25 H22 Cl2 N4 O2 P Pd S
Calculated formula	C17.25 H22 Cl2 N4 O2 P Pd S
Title of publication	2-Thia-1,3,5-triaza-7-phosphaadamantane-2,2-dioxide Revisited: Computational and Experimental Studies of a Neglected Phosphine
Authors of publication	Sternberg, Michelle; Suresh, Cherumuttathu H.; Mohr, Fabian
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	17
Pages of publication	3922
a	10.1513 ± 0.0003 Å
b	18.4785 ± 0.0004 Å
c	12.206 ± 0.0004 Å
α	90°
β	111.01 ± 0.003°
γ	90°
Cell volume	2137.39 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178559 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/67.	4066700.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066700.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066700.cif
33963	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066697, 4066698, 4066699, 4066700, 4066701 via cif-deposit CGI script.	4066700.cif