Crystallography Open Database

Information card for entry 1508929

Preview

Coordinates	1508929.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CBTA-BPE-II
Chemical name	cyclobutane-1,2,3,4-tetracarboxylic acid, (E)-1,2-di(pyridin-4-yl)ethene complex polymorph II
Formula	C32 H28 N4 O8
Calculated formula	C32 H28 N4 O8
Title of publication	A product of a templated solid-state photodimerization acts as a template: single-crystal reactivity in a single polymorph of a cocrystal.
Authors of publication	Bhattacharya, Suman; Stojaković, Jelena; Saha, Binoy K.; Macgillivray, Leonard R.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	744 - 747
a	7.3377 ± 0.0004 Å
b	11.3673 ± 0.0007 Å
c	18.0101 ± 0.0011 Å
α	74.38 ± 0.005°
β	90.072 ± 0.005°
γ	70.386 ± 0.005°
Cell volume	1355.82 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.1213
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2291
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1508929.cif
75486	2013-03-10	cif/ Adding structures of 1508928, 1508929, 1508930 via cif-deposit CGI script.	1508929.cif