Crystallography Open Database

Information card for entry 4133976

Preview

Coordinates	4133976.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	7.1877 ± 0.0005 Å
b	9.2267 ± 0.0006 Å
c	11.815 ± 0.0008 Å
α	76.824 ± 0.006°
β	77.466 ± 0.006°
γ	83.877 ± 0.005°
Cell volume	743.4 ± 0.09 Å³
Cell temperature	297.5 ± 0.1 K
Ambient diffraction temperature	297.5 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	0.0651
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
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.	4133976.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.	4133976.cif