Crystallography Open Database

Information card for entry 1542652

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Structure parameters

Formula	C12 H4 Br F12 N O2
Calculated formula	C12 H4 Br F12 N O2
SMILES	c1(ccc(cc1)N(=O)=O)C(C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(F)F)(F)F
Title of publication	Versatile Route to Arylated Fluoroalkyl Bromide Building Blocks.
Authors of publication	Kaplan, Peter T.; Vicic, David A.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	884 - 886
a	6.0576 ± 0.0003 Å
b	8.4076 ± 0.0005 Å
c	15.1254 ± 0.0008 Å
α	73.883 ± 0.001°
β	89.304 ± 0.001°
γ	89.536 ± 0.001°
Cell volume	739.99 ± 0.07 Å³
Cell temperature	145 ± 2 K
Ambient diffraction temperature	145 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542652.cif
177302	2016-03-04	cif/ Adding structures of 1542648, 1542649, 1542650, 1542651, 1542652, 1542653 via cif-deposit CGI script.	1542652.cif