Crystallography Open Database

Information card for entry 1515665

Preview

Coordinates	1515665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H60 B F20 N2 O2 P Zr
Calculated formula	C57 H60 B F20 N2 O2 P Zr
SMILES	[Zr]12345678([O]=NN=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OC)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[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
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	36.218 ± 0.007 Å
b	12.304 ± 0.003 Å
c	31.224 ± 0.01 Å
α	90°
β	122.397 ± 0.005°
γ	90°
Cell volume	11749 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1266
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	1515665.cif
111898	2014-04-28	cif/ Adding structures of 1515665, 1515666, 1515667, 1515668, 1515669, 1515670, 1515671 via cif-deposit CGI script.	1515665.cif