Crystallography Open Database

Information card for entry 1529251

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Structure parameters

Formula	C42 H3 B F32 N3 P
Calculated formula	C42 H3 B F32 N3 P
SMILES	[P+](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)N=N#N.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	10.7013 ± 0.0005 Å
b	11.2094 ± 0.0006 Å
c	17.8097 ± 0.0008 Å
α	90.007 ± 0.002°
β	104.509 ± 0.002°
γ	98.16 ± 0.002°
Cell volume	2045.87 ± 0.17 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	0.0567
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529251.cif
170989	2015-12-09	cif/ Updating files of 1529251, 1529252, 1529253, 1529254, 1529255 Original log message: Adding full bibliography for 1529251--1529255.cif.	1529251.cif
152396	2015-07-22	cif/ Adding structures of 1529251, 1529252, 1529253, 1529254, 1529255 via cif-deposit CGI script.	1529251.cif