Crystallography Open Database

Information card for entry 4128299

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Structure parameters

Formula	C16 H8 F6 N2 O3
Calculated formula	C16 H8 F6 N2 O3
SMILES	c1(c(cccc1)C(=O)C(F)(F)F)N(=Nc1c(cccc1)C(=O)C(F)(F)F)=O
Title of publication	Photochemistry of 2-Nitroarenes: 2-Nitrophenyl-α-trifluoromethyl Carbinols as Synthons for Fluoroorganics.
Authors of publication	Belligund, Kavita; Mathew, Thomas; Hunt, Jonathan R.; Nirmalchandar, Archith; Haiges, Ralf; Dawlaty, Jahan; Prakash, G. K. Surya
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15921 - 15931
a	16.3899 ± 0.0014 Å
b	8.4422 ± 0.0008 Å
c	21.6823 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3000.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4128299.cif
221421	2019-11-03	cif/ Adding structures of 4128299 via cif-deposit CGI script.	4128299.cif