Crystallography Open Database

Information card for entry 7222040

7222039 << 7222040 >> 7222041

Preview

Coordinates	7222040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N3 O2
Calculated formula	C11 H13 N3 O2
SMILES	Oc1c(/C=N/N=C(/C(=N/O)C)C)cccc1
Title of publication	Phenolic oxime based receptors for selective detection of fluoride
Authors of publication	Borah, Suchibrata; Das, Bhrigu Phukan; Konwar, Gayatri; Mahanta, Sanjeev Pran; Gogoi, Nayanmoni
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	92
Pages of publication	75187
a	19.7074 ± 0.0007 Å
b	4.4839 ± 0.0002 Å
c	12.7541 ± 0.0005 Å
α	90°
β	107.994 ± 0.002°
γ	90°
Cell volume	1071.9 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222040.cif
155201	2015-09-08	cif/ Adding structures of 7222040 via cif-deposit CGI script.	7222040.cif