Crystallography Open Database

Information card for entry 7222008

7222007 << 7222008 >> 7222009

Preview

Coordinates	7222008.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lawsone-hydroxypyridine
Formula	C15 H11 N O4
Calculated formula	C15 H11 N O4
SMILES	O=C1C(=CC(=O)c2ccccc12)O.O=c1[nH]cccc1
Title of publication	Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
Authors of publication	Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	40
Pages of publication	7684
a	13.6937 ± 0.0012 Å
b	5.1534 ± 0.0003 Å
c	17.5288 ± 0.0012 Å
α	90°
β	92.329 ± 0.007°
γ	90°
Cell volume	1235.97 ± 0.16 Å³
Cell temperature	299.3 ± 0.6 K
Ambient diffraction temperature	299.3 ± 0.6 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	0.0748
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
171091 (current)	2015-12-09	cif/ Updating files of 7222005, 7222006, 7222007, 7222008 Original log message: Adding full bibliography for 7222005--7222008.cif.	7222008.cif
154299	2015-09-05	cif/ Adding structures of 7222005, 7222006, 7222007, 7222008 via cif-deposit CGI script.	7222008.cif