Crystallography Open Database

Information card for entry 1503091

Preview

Coordinates	1503091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 Fe N2 O2
Calculated formula	C25 H16 Fe N2 O2
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1[nH]c2c3c(C(=O)c4ccccc4C3=O)ccc2n1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Specific recognition and sensing of CN- in sodium cyanide solution.
Authors of publication	Saha, Sukdeb; Ghosh, Amrita; Mahato, Prasenjit; Mishra, Sandhya; Mishra, Sanjiv K.; Suresh, E.; Das, Satyabrata; Das, Amitava
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3406 - 3409
a	27.672 ± 0.005 Å
b	10.248 ± 0.002 Å
c	13.417 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3804.8 ± 1.3 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	0.0466
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176729 (current)	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 1.	1503091.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503091.cif
37003	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503090, 1503091 via cif-deposit CGI script.	1503091.cif