Crystallography Open Database

Information card for entry 4081555

Preview

Coordinates	4081555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 Fe2 N4
Calculated formula	C31 H32 Fe2 N4
SMILES	C(n1c(c(c(C)n1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C)n1c(c(c(C)n1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C
Title of publication	Bis(pyrazol-1-yl)acetic Acid Bearing Ferrocenyl Substituents
Authors of publication	Tampier, Stefan; Bleifuss, Sascha M.; Abd-Elzaher, Mokhles M.; Sutter, Jörg; Heinemann, Frank W.; Burzlaff, Nicolai
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5935
a	8.0709 ± 0.0001 Å
b	11.1448 ± 0.0002 Å
c	15.1349 ± 0.0003 Å
α	76.147 ± 0.001°
β	74.759 ± 0.001°
γ	81.735 ± 0.001°
Cell volume	1270.52 ± 0.04 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
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
178704 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081555.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081555.cif
89756	2013-11-10	cif/ Adding structures of 4081554, 4081555, 4081556, 4081557 via cif-deposit CGI script.	4081555.cif