Crystallography Open Database

Information card for entry 1503140

Preview

Coordinates	1503140.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dimethylphenyl squaramide
Chemical name	3-(4-(N,N-dimethylamino)phenylamino)-4-hydroxycyclobut-3-ene-1,2-dione
Formula	C12 H16.72 N2 O5.36
Calculated formula	C12 H12 N2 O5.362
Title of publication	Squaramide-based reagent for selective chromogenic sensing of Cu(II) through a zwitterion radical.
Authors of publication	Sanna, Elena; Martínez, Luis; Rotger, Carmen; Blasco, Salvador; González, Jorge; García-España, Enrique; Costa, Antoni
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3840 - 3843
a	19.0772 ± 0.0007 Å
b	6.9067 ± 0.0003 Å
c	9.685 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1276.1 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1343
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.2044
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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.	1503140.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503140.cif
37035	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503140 via cif-deposit CGI script.	1503140.cif