Crystallography Open Database

Information card for entry 8102560

Preview

Coordinates	8102560.cif

Structure parameters

Chemical name	3-(ethoxycarbonyl)-4-hydroxybenzenesulfonic acid hemihydrate
Formula	C18 H24 O15 S2
Calculated formula	C18 H24 O15 S2
Title of publication	Crystal structure of 3-(ethoxycarbonyl)-4-hydroxybenzenesulfonic acid sesquihydrate, C9H9O6S · 1.5H2O
Authors of publication	Jian-Hong Wu; Yin-Qiu Liu; Ling Huang; Han-Mao Kuang; Ren-Yun Kuang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	689
a	10.6986 ± 0.0008 Å
b	11.4439 ± 0.0008 Å
c	20.9749 ± 0.0017 Å
α	90°
β	104.529 ± 0.002°
γ	90°
Cell volume	2485.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102560.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102560.cif
13299	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102560 via cif-deposit CGI script.	8102560.cif