Crystallography Open Database

Information card for entry 1515671

Preview

Coordinates	1515671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H43 B F15 N2 O P Zr
Calculated formula	C42 H43 B F15 N2 O P Zr
SMILES	[Zr]12345678(ON=N[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([cH]9[cH]1[cH]3[cH]2[cH]89)([cH]1[cH]7[cH]4[cH]6[cH]51)C.Fc1c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C)c(F)c(F)c1F
Title of publication	The synthesis and exchange chemistry of frustrated Lewis pair‒nitrous oxide complexes
Authors of publication	Neu, Rebecca C.; Otten, Edwin; Lough, Alan; Stephan, Douglas W.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	1
Pages of publication	170
a	15.6655 ± 0.0007 Å
b	12.5681 ± 0.0006 Å
c	21.5094 ± 0.001 Å
α	90°
β	93.812 ± 0.002°
γ	90°
Cell volume	4225.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
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	0.1077
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515671.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1515671.cif
111898	2014-04-28	cif/ Adding structures of 1515665, 1515666, 1515667, 1515668, 1515669, 1515670, 1515671 via cif-deposit CGI script.	1515671.cif