Crystallography Open Database

Information card for entry 4123791

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Structure parameters

Formula	C13 H9 F7 I N O
Calculated formula	C13 H9 F7 I N O
SMILES	ICC1(N(c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C(=O)CC1)C
Title of publication	γ,δ,ε-C(sp(3))-H Functionalization through Directed Radical H-Abstraction.
Authors of publication	Liu, Tao; Mei, Tian-Sheng; Yu, Jin-Quan
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	5871 - 5874
a	6.1326 ± 0.0004 Å
b	27.1761 ± 0.0014 Å
c	8.9213 ± 0.0005 Å
α	90°
β	103.651 ± 0.001°
γ	90°
Cell volume	1444.82 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.224
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123791.cif
137991	2015-06-04	cif/ Adding structures of 4123791 via cif-deposit CGI script.	4123791.cif