Crystallography Open Database

Information card for entry 1529254

Preview

Coordinates	1529254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 B Cl0 F2 N7
Calculated formula	C66 H52 B F20 N7
SMILES	C1(=NN=[N+]=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Phosphine and carbene azido-cations: [(L)N3]+and [(L)2N3]+
Authors of publication	Winkelhaus, Daniel; Holthausen, Michael H.; Dobrovetsky, Roman; Stephan, Douglas W.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6367
a	11.7044 ± 0.0005 Å
b	16.5009 ± 0.0007 Å
c	18.3335 ± 0.0007 Å
α	86.77 ± 0.002°
β	76.082 ± 0.002°
γ	83.169 ± 0.002°
Cell volume	3411 ± 0.2 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 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	0.2521
Residual factor for significantly intense reflections	0.224
Weighted residual factors for significantly intense reflections	0.5913
Weighted residual factors for all reflections included in the refinement	0.6199
Goodness-of-fit parameter for all reflections included in the refinement	2.992
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
170989 (current)	2015-12-09	cif/ Updating files of 1529251, 1529252, 1529253, 1529254, 1529255 Original log message: Adding full bibliography for 1529251--1529255.cif.	1529254.cif
152396	2015-07-22	cif/ Adding structures of 1529251, 1529252, 1529253, 1529254, 1529255 via cif-deposit CGI script.	1529254.cif