Crystallography Open Database

Information card for entry 7218053

Preview

Coordinates	7218053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N4 O
Calculated formula	C12 H11 N4 O
Title of publication	Ferromagnetic intermolecular exchange interaction in ethynyl-verdazyl radical crystals
Authors of publication	Merhi, Areej; Roisnel, Thierry; Rigaut, Stéphane; Train, Cyrille; Norel, Lucie
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	42
Pages of publication	9783
a	3.9458 ± 0.0002 Å
b	11.1337 ± 0.0004 Å
c	12.8406 ± 0.0005 Å
α	105.091 ± 0.002°
β	95.1 ± 0.002°
γ	93.601 ± 0.002°
Cell volume	540.32 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180511 (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 7/21/80.	7218053.cif
126374	2014-11-06	cif/ Updating files of 7218051, 7218052, 7218053 Original log message: Adding full bibliography for 7218051--7218053.cif.	7218053.cif
123653	2014-09-10	cif/ Adding structures of 7218051, 7218052, 7218053 via cif-deposit CGI script.	7218053.cif