Crystallography Open Database

Information card for entry 2023166

2023165 << 2023166 >> 2023167

Preview

Coordinates	2023166.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tricarbonyl[η^4^-6-<i>exo</i>-(triphenylphosphino)cyclohepta-2,4-dien-1-one]\ iron(0) tetrafluoroborate dichloromethane hemisolvate
Formula	C28.5 H23 B Cl F4 Fe O4 P
Calculated formula	C28.5 H23 B Cl F4 Fe O4 P
Title of publication	Crystal structure of tricarbon-yl[η<sup>4</sup>-6-<i>exo</i>-(tri-phenyl-phosphino)cyclo-hepta-2,4-dien-1-one]iron(0) tetra-fluoro-borate.
Authors of publication	Wong, Kelsey C.; Reinheimer, Eric W.; Nataro, Chip; Griffith, Daniel R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	746 - 750
a	9.9343 ± 0.0002 Å
b	10.9767 ± 0.0003 Å
c	26.4168 ± 0.0006 Å
α	86.993 ± 0.002°
β	82.468 ± 0.002°
γ	77.3 ± 0.002°
Cell volume	2785.09 ± 0.12 Å³
Cell temperature	99.96 ± 0.18 K
Ambient diffraction temperature	99.96 ± 0.18 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
293995 (current)	2024-08-07	cif/ Updating files of 2023166 Original log message: Adding full bibliography for 2023166.cif.	2023166.cif
292460	2024-06-19	cif/ Adding structures of 2023166 via cif-deposit CGI script.	2023166.cif