Crystallography Open Database

Information card for entry 1508930

Preview

Coordinates	1508930.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cbta.4,4'-tpcb
Chemical name	rctt-cyclobutane-1,2,3,4-tetracarboxylic acid rctt-tetrakis(4-pyridyl)cyclobutane
Formula	C32 H28 N4 O8
Calculated formula	C32 H28 N4 O8
SMILES	O=C(O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.n1ccc(cc1)C1C(c2ccncc2)C(C1c1ccncc1)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	9.131 ± 0.005 Å
b	11.006 ± 0.006 Å
c	15.272 ± 0.007 Å
α	99.5 ± 0.03°
β	98.7 ± 0.02°
γ	110.13 ± 0.03°
Cell volume	1384.9 ± 1.3 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	0.2534
Residual factor for significantly intense reflections	0.1189
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2754
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
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.	1508930.cif
75486	2013-03-10	cif/ Adding structures of 1508928, 1508929, 1508930 via cif-deposit CGI script.	1508930.cif