Crystallography Open Database

Information card for entry 4338659

Preview

Coordinates	4338659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 Fe N4 O S
Calculated formula	C37 H36 Fe N4 O S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C=N/N=C1\SC2(c3ccccc13)c1cc(c(NCC)cc1Oc1cc(NCC)c(cc21)C)C
Title of publication	Recognition Preference of Rhodamine-Thiospirolactams for Mercury(II) in Aqueous Solution
Authors of publication	Huang, Wei; Song, Chunxia; He, Cheng; Lv, Guojun; Hu, Xiaoyue; Zhu, Xiang; Duan, Chunying
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Journal issue	12
Pages of publication	5061 - 5072
a	8.612 ± 0.009 Å
b	22.42 ± 0.02 Å
c	21.65 ± 0.02 Å
α	90°
β	93.4 ± 0.016°
γ	90°
Cell volume	4173 ± 7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.2458
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
210066 (current)	2018-08-23	cif/4/ Updating bibliography in entries 4302255-4302257, 4338659-4338661. Marking entries 4302255-4302257 as duplicates of entries 4338660, 4338661, 4338659.	4338659.cif
179489	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 4/33/86.	4338659.cif
114779	2014-05-29	cif/ Adding structures of 4338659 via cif-deposit CGI script.	4338659.cif