Crystallography Open Database

Information card for entry 1515655

Preview

Coordinates	1515655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 B F10 N
Calculated formula	C28 H28 B F10 N
SMILES	[NH+]1([C@H]2[C@H]([B](C#CCCC)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)CCCCC1.[NH+]1([C@@H]2[C@@H]([B](C#CCCC)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)CCCCC1
Title of publication	Intramolecular frustrated N/B lewis pairs by enamine hydroboration
Authors of publication	Schwendemann, Sina; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	9
Pages of publication	1842
a	18.8907 ± 0.0006 Å
b	17.3259 ± 0.0006 Å
c	16.9954 ± 0.0006 Å
α	90°
β	105.094 ± 0.003°
γ	90°
Cell volume	5370.7 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1515655.cif
111895	2014-04-28	cif/ Adding structures of 1515651, 1515652, 1515653, 1515654, 1515655, 1515656, 1515657, 1515658, 1515659, 1515660, 1515661 via cif-deposit CGI script.	1515655.cif