Crystallography Open Database

Information card for entry 1503147

Preview

Coordinates	1503147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 F4 N2 O2
Calculated formula	C16 H17 F4 N2 O2
SMILES	Fc1c(c(F)c(F)c(OC2CC([N](=O)C(C2)(C)C)(C)C)c1F)C#N
Title of publication	Synthesis of polynitroxides based on nucleophilic aromatic substitution.
Authors of publication	Zeika, Olaf; Li, Yongjun; Jockusch, Steffen; Parkin, Gerard; Sattler, Aaron; Sattler, Wesley; Turro, Nicholas J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3696 - 3699
a	10.7868 ± 0.0007 Å
b	11.377 ± 0.0007 Å
c	12.9981 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1595.15 ± 0.17 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503147.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503147.cif
37041	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503146, 1503147, 1503148, 1503149 via cif-deposit CGI script.	1503147.cif