Crystallography Open Database

Information card for entry 4337406

Preview

Coordinates	4337406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H20 Fe N14 O8
Calculated formula	C6 H20 Fe N14 O8
SMILES	[OH2][Fe]([n]1cn(cn1)c1[n-]nnn1)([n]1cn(cn1)c1[n-]nnn1)([OH2])([OH2])[OH2].O.O.O.O
Title of publication	Selective and Reusable Iron(II)-Based Molecular Sensor for the Vapor-Phase Detection of Alcohols.
Authors of publication	Naik, Anil D.; Robeyns, Koen; Meunier, Christophe F.; Léonard, Alexandre F; Rotaru, Aurelian; Tinant, Bernard; Filinchuk, Yaroslav; Su, Bao Lian; Garcia, Yann
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	3
Pages of publication	1263 - 1265
a	6.5493 ± 0.0011 Å
b	7.5664 ± 0.0019 Å
c	10.749 ± 0.003 Å
α	104.83 ± 0.02°
β	94.614 ± 0.018°
γ	111.186 ± 0.019°
Cell volume	471.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.237
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
179477 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/74.	4337406.cif
106343	2014-03-15	cif/ Adding structures of 4337406 via cif-deposit CGI script.	4337406.cif