Crystallography Open Database

Information card for entry 1506012

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Structure parameters

Formula	C26 H27 B F3 N O
Calculated formula	C26 H27 B F3 N O
SMILES	B(c1c(NC(=O)C(F)(F)F)cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)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	8.481 ± 0.003 Å
b	11.804 ± 0.004 Å
c	12.288 ± 0.005 Å
α	99.518 ± 0.007°
β	106.156 ± 0.006°
γ	94.747 ± 0.009°
Cell volume	1154.5 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0775
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506012.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.	1506012.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506012.cif
47925	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506012 via cif-deposit CGI script.	1506012.cif