Crystallography Open Database

Information card for entry 4336388

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Structure parameters

Formula	C69 H31 B2 F30 N P2
Calculated formula	C69 H31 B2 F30 N P2
SMILES	[P+]1(C(=CP(=C1C([B](C#[N]CCCC)(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)(c1ccccc1)c1ccccc1)[B](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)(c1ccccc1)c1ccccc1
Title of publication	Reaction of Diphenylphosphanylacetylene with RB(C6F5)2 Reagents: Evidence for a Remarkable Sequence of Synergistic Frustrated Lewis Pair Addition Reactions
Authors of publication	Jiangang Yu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11661 - 11668
a	13.76 ± 0.0007 Å
b	23.879 ± 0.002 Å
c	21.966 ± 0.003 Å
α	90°
β	94.374 ± 0.006°
γ	90°
Cell volume	7196.5 ± 1.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1184
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1945
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336388.cif
179466	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336388.cif
102366	2014-02-19	cif/ Adding structures of 4336388 via cif-deposit CGI script.	4336388.cif