Crystallography Open Database

Information card for entry 7001969

7001968 << 7001969 >> 7001970

Preview

Coordinates	7001969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H26 B F15 N2
Calculated formula	C29 H20 B F15 N2
SMILES	n1(c[n+](cc1[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(C)(C)C)C(C)(C)C
Title of publication	Dehydrogenation reactivity of a frustrated carbene‒borane Lewis pair
Authors of publication	Holschumacher, Dirk; Taouss, Christina; Bannenberg, Thomas; Hrib, Cristian G.; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, M.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	35
Pages of publication	6927
a	23.49 ± 0.003 Å
b	15.6557 ± 0.001 Å
c	19.933 ± 0.005 Å
α	90°
β	115.478 ± 0.009°
γ	90°
Cell volume	6618 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.041
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7001969.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001969.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001969.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001969.cif