Crystallography Open Database

Information card for entry 8106556

Preview

Coordinates	8106556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Cl F3 Fe N2 O
Calculated formula	C21 H14 Cl F3 Fe N2 O
SMILES	[Fe]12345678([c]9(c%10nn(c(c%10)C(F)(F)F)C(=O)c%10ccc(Cl)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Crystal structure of (4-chlorophenyl)(3-ferrocenyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)methanone, C21H14ClF3FeN2O
Authors of publication	Ruan, Ban-Feng; Wang, Kun; Deng, Sheng-Song
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	423 - 424
a	7.8754 ± 0.0006 Å
b	10.9326 ± 0.001 Å
c	11.8418 ± 0.0009 Å
α	73.845 ± 0.003°
β	84.237 ± 0.002°
γ	74.207 ± 0.003°
Cell volume	942 ± 0.13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0529
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
299426 (current)	2025-04-28	cif/8: Fixing Z values and formulae	8106556.cif
280532	2023-01-23	cif/ Adding structures of 8106556 via cif-deposit CGI script.	8106556.cif