Crystallography Open Database

Information card for entry 4133978

Preview

Coordinates	4133978.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ferrocene:hexafluorobenzene
Formula	C16 H10 F6 Fe
Calculated formula	C16 H10 F6 Fe
Title of publication	Influence of Solvent in Crystal Engineering: A Significant Change to the Order-Disorder Transition in Ferrocene.
Authors of publication	Bear, Joseph C.; Cockcroft, Jeremy K.; Williams, Jeffrey H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1731 - 1734
a	7.1618 ± 0.0005 Å
b	9.2536 ± 0.0006 Å
c	11.8972 ± 0.0009 Å
α	76.583 ± 0.006°
β	77.727 ± 0.006°
γ	83.757 ± 0.005°
Cell volume	747.94 ± 0.09 Å³
Cell temperature	302.5 K
Ambient diffraction temperature	302.5 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	B -1
Hall space group symbol	-B 1
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
247531 (current)	2020-02-04	cif/ Updating files of 4133967, 4133968, 4133969, 4133970, 4133971, 4133972, 4133973, 4133974, 4133975, 4133976, 4133977, 4133978, 4133979, 4133980 Original log message: Adding full bibliography for 4133967--4133980.cif.	4133978.cif
246921	2020-01-17	cif/ Adding structures of 4133967, 4133968, 4133969, 4133970, 4133971, 4133972, 4133973, 4133974, 4133975, 4133976, 4133977, 4133978, 4133979, 4133980 via cif-deposit CGI script.	4133978.cif