Crystallography Open Database

Information card for entry 7209515

7209514 << 7209515 >> 7209516

Preview

Coordinates	7209515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H7 Li O5
Calculated formula	C4 H7 Li O5
Title of publication	The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study
Authors of publication	Bonnard, Gaëtan; Barrès, Anne-Lise; Mentré, Olivier; Allis, Damian G.; Gatti, Carlo; Poizot, Philippe; Frayret, Christine
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	15
Pages of publication	2809
a	5.3318 ± 0.0005 Å
b	9.5162 ± 0.0009 Å
c	12.7812 ± 0.0013 Å
α	90°
β	96.49 ± 0.01°
γ	90°
Cell volume	644.34 ± 0.11 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0422
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0266
Weighted residual factors for all reflections included in the refinement	0.0321
Goodness-of-fit parameter for significantly intense reflections	1.07
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7209515.cif
86008	2013-05-09	cif/ Adding structures of 7209515, 7209516 via cif-deposit CGI script.	7209515.cif