Crystallography Open Database

Information card for entry 1529253

Preview

Coordinates	1529253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 B F20 N3 P2
Calculated formula	C48 H54 B F20 N3 P2
SMILES	P(C(C)(C)C)(C(C)(C)C)(=NN=N[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C.Fc1c(F)c(F)c(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	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	12.7734 ± 0.0006 Å
b	14.9217 ± 0.0008 Å
c	15.1042 ± 0.0008 Å
α	107.504 ± 0.003°
β	95.932 ± 0.003°
γ	111.054 ± 0.002°
Cell volume	2489 ± 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	0.0507
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0886
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	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.	1529253.cif
152396	2015-07-22	cif/ Adding structures of 1529251, 1529252, 1529253, 1529254, 1529255 via cif-deposit CGI script.	1529253.cif