Crystallography Open Database

Information card for entry 4118086

Preview

Coordinates	4118086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 B F10 N O P
Calculated formula	C38 H30 B F10 N O P
SMILES	[P]1([N](=O)[B](CC1c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	N,N-Addition of Frustrated Lewis Pairs to Nitric Oxide: An Easy Entry to a Unique Family of Aminoxyl Radicals
Authors of publication	Muhammad Sajid; Annika Stute; Allan Jay P. Cardenas; Brooks J. Culotta; Johannes A. M. Hepperle; Timothy H. Warren; Birgitta Schirmer; Stefan Grimme; Armido Studer; Constantin G. Daniliuc; Roland Fröhlich; Jeffrey L. Petersen; Gerald Kehr; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10156 - 10168
a	11.6585 ± 0.0003 Å
b	16.4256 ± 0.0005 Å
c	18.7671 ± 0.0004 Å
α	90°
β	106.113 ± 0.001°
γ	90°
Cell volume	3452.68 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
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	0.0472
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118086.cif
75231	2013-03-08	cif/ Adding structures of 4118086 via cif-deposit CGI script.	4118086.cif