Crystallography Open Database

Information card for entry 7018397

Preview

Coordinates	7018397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Cl Fe N O
Calculated formula	C19 H14 Cl Fe N O
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#CC(=O)Nc1ccc(Cl)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	One pot synthesis of maleimide and hydantoin by Fe(CO)(5) catalyzed [2 + 2 + 1] co-cyclization of acetylene, isocyanate and CO.
Authors of publication	Mathur, Pradeep; Joshi, Raj Kumar; Rai, Dhirendra Kumar; Jha, Badrinath; Mobin, Shaikh M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	16
Pages of publication	5045 - 5054
a	12.2609 ± 0.0019 Å
b	10.4747 ± 0.001 Å
c	12.904 ± 0.003 Å
α	90°
β	112.35 ± 0.02°
γ	90°
Cell volume	1532.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
179887 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/83.	7018397.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018397.cif
52094	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7018394, 7018395, 7018396, 7018397, 7018398 via cif-deposit CGI script.	7018397.cif