Crystallography Open Database

Information card for entry 7001971

7001970 << 7001971 >> 7001972

Preview

Coordinates	7001971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 B F15 N2 O
Calculated formula	C33 H30 B F15 N2 O
SMILES	[B](OCCCCC1=[N+](CCN1C(C)(C)C)C(C)(C)C)(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
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	10.1667 ± 0.0001 Å
b	20.9206 ± 0.0003 Å
c	15.2247 ± 0.0002 Å
α	90°
β	97.374 ± 0.001°
γ	90°
Cell volume	3211.41 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0744
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	0.846
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179717 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/19.	7001971.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001971.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001971.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001971.cif