Crystallography Open Database

Information card for entry 7218523

Preview

Coordinates	7218523.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrathiafulvalene nitrate
Formula	C6 H4 N O3 S4
Calculated formula	C6 H4 N O3 S4
SMILES	S1C(SC=C1)=C1SC=CS1.N(=O)(=O)[O-]
Title of publication	Intrinsic and Extrinsic Proton Conductivity in Metal-Organic Frameworks
Authors of publication	Tominaka, Satoshi; Cheetham, Tony
Journal of publication	RSC Adv.
Year of publication	2014
a	7.0349 ± 0.00014 Å
b	16.2047 ± 0.0003 Å
c	16.467 ± 0.0004 Å
α	90°
β	90.657 ± 0.002°
γ	90°
Cell volume	1877.09 ± 0.07 Å³
Cell temperature	120.3 ± 0.8 K
Ambient diffraction temperature	120.3 ± 0.8 K
Number of distinct elements	5
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	0.0527
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7218523.cif
180516	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218523.cif
125498	2014-10-17	cif/ Adding structures of 7218523 via cif-deposit CGI script.	7218523.cif