Crystallography Open Database

Information card for entry 1517842

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Structure parameters

Formula	C40 H53 B N P
Calculated formula	C40 H53 B N P
SMILES	P([C@@H]1C[C@@H]([B]2(C3CCCC2CCC3)C#[N]CCCC)c2ccccc12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.P([C@H]1C[C@H]([B]2(C3CCCC2CCC3)C#[N]CCCC)c2ccccc12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	α-CH Acidity of Alkyl-B(C6F5)2 Compounds – the Role of Stabilized Borataalkene Formation in Frustrated Lewis Pair Chemistry
Authors of publication	Erker, G.; Kehr, Gerald; Daniliuc, Constantin Gabriel; Mück-Lichtenfeld, Christian; Chen, Guo-Qiang; Moquist, Philip; Bussmann, Kathrin
Journal of publication	Chem. Sci.
Year of publication	2014
a	14.659 ± 0.0009 Å
b	12.4208 ± 0.0004 Å
c	20.7836 ± 0.0009 Å
α	90°
β	108.784 ± 0.003°
γ	90°
Cell volume	3582.7 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1517842.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.	1517842.cif
124288	2014-09-27	cif/ Adding structures of 1517842, 1517843, 1517844, 1517845, 1517846 via cif-deposit CGI script.	1517842.cif