Crystallography Open Database

Information card for entry 1506013

Preview

Coordinates	1506013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 B F3 N2 O2
Calculated formula	C29 H34 B F3 N2 O2
SMILES	[B]1([O]=C(Nc2c1cccc2)C(F)(F)F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.N(C=O)(C)C
Title of publication	Hybrid Lewis acid/hydrogen-bond donor receptor for fluoride.
Authors of publication	Hudnall, Todd W.; Melaïmi, Mohand; Gabbaï, François P
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	13
Pages of publication	2747 - 2749
a	10.108 ± 0.002 Å
b	11.843 ± 0.002 Å
c	12.309 ± 0.003 Å
α	96.43 ± 0.003°
β	91.237 ± 0.004°
γ	111.589 ± 0.003°
Cell volume	1358.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
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.	1506013.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506013.cif
47926	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506013 via cif-deposit CGI script.	1506013.cif