Crystallography Open Database

Information card for entry 7246052

Preview

Coordinates	7246052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Fe O3
Calculated formula	C18 H14 Fe O3
SMILES	[Fe]12345678([c]9%10[c]1([cH]3[cH]7[cH]89)c1c(OC)cccc1OC%10=O)[cH]1[cH]5[cH]2[cH]6[cH]41
Title of publication	Rhodium(ii)-catalyzed C–H carboxylation of ferrocenes with CO2
Authors of publication	Lv, Hong; Wang, Xinchao; Hao, Yanzhao; Ma, Chao; Li, Shangda; Li, Gang; Zhang, Jian
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	2
Pages of publication	554 - 559
a	10.4854 ± 0.0004 Å
b	11.7036 ± 0.0004 Å
c	12.3518 ± 0.0004 Å
α	72.325 ± 0.003°
β	79.087 ± 0.003°
γ	75.017 ± 0.003°
Cell volume	1384.97 ± 0.09 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0404
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295359 (current)	2024-10-08	cif/7: Fixing Z values and formulae	7246052.cif
281479	2023-03-04	cif/ Updating files of 7246051, 7246052 Original log message: Adding full bibliography for 7246051--7246052.cif.	7246052.cif
280041	2022-12-25	cif/ Adding structures of 7246051, 7246052 via cif-deposit CGI script.	7246052.cif