Crystallography Open Database

Information card for entry 7220269

7220268 << 7220269 >> 7220270

Preview

Coordinates	7220269.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Quinizarin
Chemical name	1,4-dihydroxyanthraquinone
Formula	C14 H8 O4
Calculated formula	C14 H8 O4
SMILES	O=C1c2c(O)ccc(O)c2C(=O)c2ccccc12
Title of publication	Investigation into solid and solution properties of quinizarin
Authors of publication	Cheuk, Dominic; Svärd, Michael; Seaton, Colin; McArdle, Patrick; Rasmuson, Åke C.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	3985
a	20.0099 ± 0.0012 Å
b	24.6219 ± 0.0009 Å
c	18.3201 ± 0.0011 Å
α	90°
β	116.274 ± 0.008°
γ	90°
Cell volume	8093.5 ± 0.9 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
138540 (current)	2015-06-07	cif/ Updating files of 7220268, 7220269 Original log message: Adding full bibliography for 7220268--7220269.cif.	7220269.cif
135814	2015-05-09	cif/ Adding structures of 7220268, 7220269 via cif-deposit CGI script.	7220269.cif