Crystallography Open Database

Information card for entry 1515190

Preview

Coordinates	1515190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.99 H27.98 B Cl1.98 F16 O P
Calculated formula	C43.989 H27.978 B Cl1.978 F16 O P
SMILES	[P+]([C@H]([C@@H]1CC(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C1)(C(F)(F)F)C(F)(F)F)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[P+]([C@@H]([C@H]1CC(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C1)(C(F)(F)F)C(F)(F)F)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Frustrated Lewis pair olefin addition reactions: P-, N-, C- and H-based nucleophilic additions to an olefin-tethered borane
Authors of publication	Zhao, Xiaoxi; Stephan, Douglas W.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2123
a	17.2019 ± 0.0006 Å
b	14.7018 ± 0.0006 Å
c	16.5689 ± 0.0006 Å
α	90°
β	96.135 ± 0.001°
γ	90°
Cell volume	4166.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0633
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1515190.cif
110895	2014-04-20	cif/ Adding structures of 1515183, 1515184, 1515185, 1515186, 1515187, 1515188, 1515189, 1515190, 1515191 via cif-deposit CGI script.	1515190.cif