Crystallography Open Database

Information card for entry 8102319

Preview

Coordinates	8102319.cif

Structure parameters

Formula	C32 H30 N2 O10 S4
Calculated formula	C32 H30 N2 O10 S4
Title of publication	Crystal structure of 5,17-dinitro-25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiacalix[4]arene - tetrahydrofuran (1:2), C24H14N2O8S4 · 2C4H8O
Authors of publication	Xiao-Jun Hu; Xiao Liu; Pin Zhang; Tie-Heng Sun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	4
Pages of publication	393
a	14.7427 ± 0.0014 Å
b	18.8971 ± 0.0018 Å
c	11.8151 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3291.6 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1484
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102319.cif
176728	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.	8102319.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102319.cif
13058	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102319 via cif-deposit CGI script.	8102319.cif