Crystallography Open Database

Information card for entry 1515661

Preview

Coordinates	1515661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H38 B F10 N O
Calculated formula	C43 H38 B F10 N O
SMILES	[N+]1([C@H]2[C@H]([B](OC(c3ccccc3)c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)=CCCCC1.c1(ccccc1)C.[N+]1([C@@H]2[C@@H]([B](OC(c3ccccc3)c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)=CCCCC1.c1(ccccc1)C
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	20.3695 ± 0.0008 Å
b	9.2993 ± 0.0007 Å
c	21.591 ± 0.001 Å
α	90°
β	114.314 ± 0.002°
γ	90°
Cell volume	3727.1 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0828
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1515661.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.	1515661.cif