Crystallography Open Database

Information card for entry 7157130

Preview

Coordinates	7157130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F Fe I S
Calculated formula	C16 H12 F Fe I S
Title of publication	From ferrocene to fluorine-containing penta-substituted derivatives and all points in-between; or, how to increase the available chemical space.
Authors of publication	Tazi, Mehdi; Erb, William; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence; Low, Paul J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	42
Pages of publication	9352 - 9359
a	7.2 ± 0.0007 Å
b	10.0755 ± 0.0011 Å
c	11.5617 ± 0.0011 Å
α	64.721 ± 0.003°
β	78.205 ± 0.003°
γ	84.196 ± 0.004°
Cell volume	742.31 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0496
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
225107 (current)	2019-11-08	cif/ Updating files of 7157127, 7157128, 7157129, 7157130, 7157131, 7157132, 7157133, 7157134, 7157135, 7157136, 7157137, 7157138, 7157139, 7157140, 7157141 Original log message: Adding full bibliography for 7157127--7157141.cif.	7157130.cif
219172	2019-10-09	cif/ Adding structures of 7157127, 7157128, 7157129, 7157130, 7157131, 7157132, 7157133, 7157134, 7157135, 7157136, 7157137, 7157138, 7157139, 7157140, 7157141 via cif-deposit CGI script.	7157130.cif