Crystallography Open Database

Information card for entry 4071244

Preview

Coordinates	4071244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H55 Fe3 O2 P3 S3
Calculated formula	C56.0057 H55.0114 Fe3 O2.00143 P3 S3
Title of publication	Structure and Properties of the Macrocyclic Tridentate Ferrocenylphosphine Ligand (−PhPC5H4FeC5H4−)3
Authors of publication	Mizuta, Tsutomu; Aotani, Tomoyuki; Imamura, Yuki; Kubo, Kazuyuki; Miyoshi, Katsuhiko
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	11
Pages of publication	2457
a	49.621 ± 0.0002 Å
b	49.621 Å
c	25.425 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	54215.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178601 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/12.	4071244.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071244.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071244.cif
43116	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071243, 4071244, 4071245 via cif-deposit CGI script.	4071244.cif