Crystallography Open Database

Information card for entry 7219394

7219393 << 7219394 >> 7219395

Preview

Coordinates	7219394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Fe N6 O6
Calculated formula	C36 H36 Fe N6 O6
SMILES	[cH]12[cH]3[cH]4[cH]5[c]1(/C=N/NC(=O)COc1c6c(cccn6)ccc1)[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)/C=N/NC(=O)COc1c2c(cccn2)ccc1.CO.CO
Title of publication	Unprecedented ferrocene-quinoline conjugates: facile proton conduction via 1D helical water chains and selective chemosensor for Zn(II) ion in water
Authors of publication	Ponniah S, Joseph; Barik, Subrat Kumar; Borthakur, Rosmita; Thakur, Arunabha; Garai, Bikash; Jana, Sourita; Ghosh, Sundargopal
Journal of publication	RSC Adv.
Year of publication	2015
a	10.6299 ± 0.0004 Å
b	11.4199 ± 0.0004 Å
c	14.0961 ± 0.0005 Å
α	101.184 ± 0.0017°
β	104.928 ± 0.0017°
γ	94.4 ± 0.0018°
Cell volume	1607.46 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0645
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180524 (current)	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 7/21/93.	7219394.cif
130128	2015-01-27	cif/ Adding structures of 7219394, 7219395 via cif-deposit CGI script.	7219394.cif