Crystallography Open Database

Information card for entry 4066699

Preview

Coordinates	4066699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cl N4 O4 P Pd S
Calculated formula	C22 H26 Cl N4 O4 P Pd S
SMILES	[Pd]1(c2c(C(=[N]1CC(=O)OCC)c1ccccc1)cccc2)([P]12CN3CN(S(=O)(=O)N(C2)C3)C1)Cl
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	14.2326 ± 0.0006 Å
b	16.3432 ± 0.0008 Å
c	10.3295 ± 0.0004 Å
α	90°
β	100.316 ± 0.004°
γ	90°
Cell volume	2363.87 ± 0.18 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
178558 (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 4/06/66.	4066699.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066699.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066699.cif
33963	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066697, 4066698, 4066699, 4066700, 4066701 via cif-deposit CGI script.	4066699.cif