Crystallography Open Database

Information card for entry 7116125

Preview

Coordinates	7116125.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	catechol, 2,2'-bpe
Chemical name	1,2-dihydroxybenzene, 1,2-bis(2-pyridyl)ethylene
Formula	C24 H22 N2 O4
Calculated formula	C24 H22 N2 O4
SMILES	c1cccc(/C=C/c2ccccn2)n1.c1(ccccc1O)O.c1(ccccc1O)O
Title of publication	Two act as one: unexpected dimers of catechol direct a solid-state [2+2] photodimerization in a six-component hydrogen-bonded assembly
Authors of publication	Giannis S. Papaefstathiou; Andrew J. E. Duncan; Leonard R. MacGillivray
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15960
a	7.3687 ± 0.0007 Å
b	19.169 ± 0.002 Å
c	14.7014 ± 0.0015 Å
α	90°
β	102.277 ± 0.005°
γ	90°
Cell volume	2029.1 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190.15 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	0.0739
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116125.cif
129083	2014-12-26	cif/ Adding structures of 7116125, 7116126, 7116127 via cif-deposit CGI script.	7116125.cif