Crystallography Open Database

Information card for entry 4085332

Preview

Coordinates	4085332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H32 D6 Fe I P
Calculated formula	C39 H32 D6 Fe I P
Title of publication	Synthesis, Structure, and Reactivity of Pentamethylcyclopentadienyl 2,4,6-Triphenylphosphinine Iron Complexes
Authors of publication	Rezaei Rad, Babak; Chakraborty, Uttam; Mühldorf, Bernd; Sklorz, Julian A. W.; Bodensteiner, Michael; Müller, Christian; Wolf, Robert
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	3
Pages of publication	622
a	11.2893 ± 0.0001 Å
b	15.2601 ± 0.0001 Å
c	18.9527 ± 0.0002 Å
α	90°
β	98.011 ± 0.001°
γ	90°
Cell volume	3233.23 ± 0.05 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178742 (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 4/08/53.	4085332.cif
132970	2015-03-04	cif/ Updating files of 4085329, 4085330, 4085331, 4085332, 4085333, 4085334, 4085335, 4085336 Original log message: Adding full bibliography for 4085329--4085336.cif.	4085332.cif
130838	2015-02-04	cif/ Adding structures of 4085329, 4085330, 4085331, 4085332, 4085333, 4085334, 4085335, 4085336 via cif-deposit CGI script.	4085332.cif