Crystallography Open Database

Information card for entry 4510229

Preview

Coordinates	4510229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2 O
Calculated formula	C14 H8 N2 O
Title of publication	1,9-Pyrazoloanthrone as a Colorimetric and “Turn-On” Fluorometric Chemosensor: Structural Implications
Authors of publication	Durga Prasad, Karothu; Venkataramaiah, N.; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2118
a	14.947 ± 0.0013 Å
b	14.947 ± 0.0013 Å
c	3.8185 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	738.81 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.2182
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510229.cif
115631	2014-06-05	cif/ Updating files of 4510228, 4510229, 4510230 Original log message: Adding full bibliography for 4510228--4510230.cif.	4510229.cif
108427	2014-04-02	cif/ Adding structures of 4510229 via cif-deposit CGI script.	4510229.cif