Crystallography Open Database

Information card for entry 4518495

Preview

Coordinates	4518495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Au Cl Fe2 O2 P
Calculated formula	C27 H23 Au Cl Fe2 O2 P
SMILES	[Au](Cl)[P](c1ccc2OCOc2c1)([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Estimating Effective Steric and Electronic Impacts of a Ferrocenyl Group in Organophosphines
Authors of publication	Hu, Hao; Ichiryu, Hiroki; Nakajima, Kiyohiko; Ogasawara, Masamichi
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	8
Pages of publication	5981 - 5989
a	10.872 ± 0.005 Å
b	11.237 ± 0.005 Å
c	11.91 ± 0.005 Å
α	65.276 ± 0.018°
β	72.47 ± 0.02°
γ	73.215 ± 0.017°
Cell volume	1237.8 ± 1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262441 (current)	2021-03-04	cif/ Updating files of 4518494, 4518495, 4518496 Original log message: Adding full bibliography for 4518494--4518496.cif.	4518495.cif
261978	2021-02-16	cif/ Adding structures of 4518495 via cif-deposit CGI script.	4518495.cif