Crystallography Open Database

Information card for entry 7217825

Preview

Coordinates	7217825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O
Calculated formula	C20 H20 N2 O
SMILES	O=C1c2c(c3nn(c4c3c1ccc4)CCCCCC)cccc2
Title of publication	N-alkyl derivative of 1,9-pyrazoloanthrone as a sensor for picric acid
Authors of publication	Karothu, Durga Prasad; Guru Row, Tayur N.
Journal of publication	RSC Advances
Year of publication	2014
a	4.8043 ± 0.0004 Å
b	14.203 ± 0.0011 Å
c	23.1328 ± 0.0018 Å
α	90°
β	91.576 ± 0.008°
γ	90°
Cell volume	1577.9 ± 0.2 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.0777
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.284
Diffraction radiation probe	x-ray
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
180509 (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 7/21/78.	7217825.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7217825.cif
122599	2014-08-29	cif/ Adding structures of 7217825 via cif-deposit CGI script.	7217825.cif