Crystallography Open Database

Information card for entry 8101958

8101957 << 8101958 >> 8101959

Preview

Coordinates	8101958.cif

Structure parameters

Chemical name	3,5-dihydroxybenzoate hemihydrate
Formula	C9 H11 O4.5
Calculated formula	C9 H11 O4.5
SMILES	c1c(cc(cc1C(=O)OCC)O)O.O
Title of publication	Crystal structure of ethyl 3,5-dihydroxybenzoate hemihydrate, C~9~H~10~O~4~ · ½H~2~O
Authors of publication	Zhang, Q.-W.; Wang, G.-X.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	2
Pages of publication	187 - 188
a	7.3533 ± 0.0015 Å
b	14.523 ± 0.003 Å
c	17.585 ± 0.004 Å
α	90°
β	93.387 ± 0.003°
γ	90°
Cell volume	1874.7 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101958.cif
107948	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101958.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101958.cif
12697	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101958 via cif-deposit CGI script.	8101958.cif