Crystallography Open Database

Information card for entry 1504411

Preview

Coordinates	1504411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Au Cl P
Calculated formula	C18 H15 Au Cl P
SMILES	[Au](Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Estimation of dissociation energy in donor-acceptor complex AuCl x PPh3 via topological analysis of the experimental electron density distribution function.
Authors of publication	Borissova, Alexandra O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	46
Pages of publication	11519 - 11522
a	10.1077 ± 0.0002 Å
b	12.2492 ± 0.0004 Å
c	12.9943 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1608.84 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0437
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504411.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504411.cif
42021	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504411 via cif-deposit CGI script.	1504411.cif