Crystallography Open Database

Information card for entry 4507382

Preview

Coordinates	4507382.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetraphenylhexadiynediol and Dimethylpyridone
Chemical name	1,1,6,6-Tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,6-dimethyl-2(1H)-pyridone)
Formula	C44 H40 N2 O4
Calculated formula	C44 H39.976 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	10.357 ± 0.002 Å
b	8.934 ± 0.002 Å
c	20.857 ± 0.004 Å
α	90°
β	114.571 ± 0.004°
γ	90°
Cell volume	1755.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2208
Weighted residual factors for all reflections included in the refinement	0.2506
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	4507382.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507382.cif
73952	2013-02-21	cif/ Adding structures of 4507381, 4507382, 4507383, 4507384, 4507385 via cif-deposit CGI script.	4507382.cif