Crystallography Open Database

Information card for entry 4081556

Preview

Coordinates	4081556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 Fe2 N4 O
Calculated formula	C31 H30 Fe2 N4 O
SMILES	C(=O)(n1c(c(c(C)n1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]7[cH]8[cH]9[cH]61)C)n1c(c(c(C)n1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)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	27.538 ± 0.003 Å
b	7.5557 ± 0.001 Å
c	13.5237 ± 0.0015 Å
α	90°
β	116.878 ± 0.008°
γ	90°
Cell volume	2509.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4081556.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081556.cif
89756	2013-11-10	cif/ Adding structures of 4081554, 4081555, 4081556, 4081557 via cif-deposit CGI script.	4081556.cif