Crystallography Open Database

Information card for entry 4105535

Preview

Coordinates	4105535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N O P
Calculated formula	C17 H14 N O P
SMILES	c1(ccccc1)P(c1ccccc1)c1cccc(=O)[nH]1
Title of publication	Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center: The 6-Diphenylphosphanylpyridin-2(1H)-one System
Authors of publication	Urs Gellrich; Jing Huang; Wolfgang Seiche; Manfred Keller; Markus Meuwly; Bernhard Breit
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	964 - 975
a	8.4262 ± 0.0004 Å
b	9.0456 ± 0.0004 Å
c	10.2473 ± 0.0006 Å
α	70.43 ± 0.002°
β	75.028 ± 0.003°
γ	79.883 ± 0.003°
Cell volume	707.53 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178801 (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 4/10/55.	4105535.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105535.cif
52294	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105535 via cif-deposit CGI script.	4105535.cif