Crystallography Open Database

Information card for entry 7218699

Preview

Coordinates	7218699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N4 O2
Calculated formula	C22 H16 N4 O2
SMILES	O=N(=O)c1c(/C=C/C2Nc3ccccc3c3nc4ccccc4n23)cccc1
Title of publication	A quinazoline derivative as quick-response red-shifted reporter for nanomolar Al3+ions and applicable to living cell staining
Authors of publication	Chattopadhyay, Pabitra; Mukherjee, Manjira; Sen, Buddhadeb; Pal, Siddhartha; Banerjee, Samya; Lohar, Somenath
Journal of publication	RSC Adv.
Year of publication	2014
a	10.39 ± 0.005 Å
b	16.287 ± 0.005 Å
c	11.124 ± 0.005 Å
α	90 ± 0.005°
β	105.725 ± 0.005°
γ	90 ± 0.005°
Cell volume	1812 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.3116
Weighted residual factors for all reflections included in the refinement	0.3523
Goodness-of-fit parameter for all reflections included in the refinement	1.404
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
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218699.cif
126589	2014-11-07	cif/ Adding structures of 7218699 via cif-deposit CGI script.	7218699.cif