Crystallography Open Database

Information card for entry 1506011

Preview

Structure parameters

Formula	C32 H44 B F3 N4 O S
Calculated formula	C32 H44 B F3 N4 O S
SMILES	[B]1(OC(=Nc2c1cccc2)C(F)(F)F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[N+](C)(C)=S(N(C)C)N(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	10.181 ± 0.004 Å
b	11.863 ± 0.004 Å
c	14.548 ± 0.005 Å
α	95.352 ± 0.007°
β	107.107 ± 0.006°
γ	106.137 ± 0.006°
Cell volume	1583.6 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506011.cif
176729	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.	1506011.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506011.cif
47924	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506011 via cif-deposit CGI script.	1506011.cif