Crystallography Open Database

Information card for entry 1515654

Preview

Coordinates	1515654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 B F10 N
Calculated formula	C38 H34 B F10 N
SMILES	[NH+]1([C@H]2[C@H]([B](C#Cc3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)CCCCC1.c1ccccc1C.[NH+]1([C@@H]2[C@@H]([B](C#Cc3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)CCCCC1.c1ccccc1C
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	13.6638 ± 0.0003 Å
b	16.1258 ± 0.0005 Å
c	16.855 ± 0.0006 Å
α	90°
β	111.633 ± 0.001°
γ	90°
Cell volume	3452.24 ± 0.18 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	1515654.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.	1515654.cif