Crystallography Open Database

Information card for entry 4069630

Preview

Coordinates	4069630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H45 N2 O6 P3 Pd
Calculated formula	C49 H45 N2 O6 P3 Pd
SMILES	c12ccccc1O[P]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Pd]1(C)[N]#CC.C(#N)C
Title of publication	HL2[P(1,2-O2C6H4)3] (L = DMSO or DMF): A Convenient Proton Source with a Weakly Basic Phosphorus(V) Anion
Authors of publication	Siu, Paul W.; Gates, Derek P.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4491
a	10.0359 ± 0.0011 Å
b	17.318 ± 0.002 Å
c	13.0347 ± 0.0016 Å
α	90°
β	95.2 ± 0.005°
γ	90°
Cell volume	2256.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178585 (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 4/06/96.	4069630.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069630.cif
40367	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069628, 4069629, 4069630, 4069631, 4069632 via cif-deposit CGI script.	4069630.cif