Crystallography Open Database

Information card for entry 4507386

Preview

Coordinates	4507386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetraphenylhexadiynediol and Methylpyridone
Chemical name	1,1,6,6-Tetraphenyl-2,4-hexadiyne-1,6-diol : 6-Methyl-2(1H)-Pyridinone
Formula	C42 H36 N2 O4
Calculated formula	C42 H35.988 N2 O4
Title of publication	Unexpected Molecular Flip in Solid-State Photodimerization
Authors of publication	Sreevidya, Thekku Veedu; Cao, Deng-Ke; Lavy, Tali; Botoshansky, Mark; Kaftory, Menahem
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	936
a	8.454 ± 0.01 Å
b	10.833 ± 0.012 Å
c	11.37 ± 0.02 Å
α	63.86 ± 0.04°
β	79.73 ± 0.05°
γ	68.44 ± 0.03°
Cell volume	869 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0847
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
179609 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/73.	4507386.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507386.cif
73953	2013-02-21	cif/ Adding structures of 4507386, 4507387, 4507388, 4507389 via cif-deposit CGI script.	4507386.cif