Crystallography Open Database

Information card for entry 1502679

Preview

Coordinates	1502679.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)
Formula	C44 H40 N2 O4
Calculated formula	C44 H40 N2 O4
Title of publication	Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.
Authors of publication	Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	27
Pages of publication	7377 - 7381
a	8.4065 ± 0.0003 Å
b	10.7888 ± 0.0004 Å
c	11.3346 ± 0.0004 Å
α	66.999 ± 0.001°
β	86.542 ± 0.001°
γ	67.967 ± 0.001°
Cell volume	872.67 ± 0.06 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1502679.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502679.cif
36633	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502679 via cif-deposit CGI script.	1502679.cif