Crystallography Open Database

Information card for entry 1515189

Preview

Coordinates	1515189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 B F16 N2 O
Calculated formula	C29 H22 B F16 N2 O
SMILES	[B]1(OC(CC(C1)c1n(cc[n+]1C(C)(C)C)C(C)(C)C)(C(F)(F)F)C(F)(F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	10.7955 ± 0.0004 Å
b	17.5647 ± 0.0006 Å
c	20.0048 ± 0.0007 Å
α	67.706 ± 0.001°
β	77.881 ± 0.001°
γ	89.561 ± 0.001°
Cell volume	3420.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1217
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2489
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
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.	1515189.cif
110895	2014-04-20	cif/ Adding structures of 1515183, 1515184, 1515185, 1515186, 1515187, 1515188, 1515189, 1515190, 1515191 via cif-deposit CGI script.	1515189.cif