Crystallography Open Database

Information card for entry 8103370

Preview

Coordinates	8103370.cif

Structure parameters

Formula	C20 H17 Fe N3
Calculated formula	C20 H17 Fe N3
Title of publication	Crystal structure of N-(6-ferrocenylpyrimidin-4-yl)phenylamine, Fe(C5H5)(C15H12N3)
Authors of publication	Su-Zhen Bai; Xin-Hua Lou; Lu-Meng Duan; Zhen Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	179
a	13.4045 ± 0.0014 Å
b	20.349 ± 0.002 Å
c	12.0946 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3299 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103370.cif
176728	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 8.	8103370.cif
62131	2012-07-07	cif/ Adding structures of 8103370 via cif-deposit CGI script.	8103370.cif