Crystallography Open Database

Information card for entry 1508928

Preview

Coordinates	1508928.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CBTA.BPE-1
Chemical name	cyclobutane-1,2,3,4-tetracarboxylic acid, (E)-1,2-di(pyridin-4-yl)ethene complex polymorph I
Formula	C32 H28 N4 O8
Calculated formula	C32 H28 N4 O8
SMILES	O=C(O)C1C(C(=O)O)C(C1C(=O)O)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1.n1ccc(cc1)/C=C/c1ccncc1
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	7.0625 ± 0.0004 Å
b	10.8486 ± 0.0006 Å
c	18.2963 ± 0.0008 Å
α	90°
β	94.908 ± 0.005°
γ	90°
Cell volume	1396.69 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0908
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
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.	1508928.cif
75486	2013-03-10	cif/ Adding structures of 1508928, 1508929, 1508930 via cif-deposit CGI script.	1508928.cif