Crystallography Open Database

Information card for entry 4500214

Preview

Coordinates	4500214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Fe N2
Calculated formula	C19 H16 Fe N2
SMILES	[Fe]12345678([cH]9[cH]1[cH]4[cH]2[cH]39)[c]1(c2ccc(n3cncc3)cc2)[cH]5[cH]6[cH]7[cH]81
Title of publication	Assembled Structures and Cation−Anion Interactions in Crystals of Alkylimidazolium and Alkyltriazolium Iodides with Ferrocenyl Substituents
Authors of publication	Mochida, Tomoyuki; Miura, Yuji; Shimizu, Fumiko
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	1
Pages of publication	262
a	15.0084 ± 0.0012 Å
b	7.7066 ± 0.0006 Å
c	12.8364 ± 0.001 Å
α	90°
β	104.69 ± 0.001°
γ	90°
Cell volume	1436.2 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.0576
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179533 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/02.	4500214.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500214.cif
34402	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500207, 4500208, 4500209, 4500210, 4500211, 4500212, 4500213, 4500214 via cif-deposit CGI script.	4500214.cif