Crystallography Open Database

Information card for entry 4116174

Preview

Structure parameters

Formula	C49 H27 B2 F30 N3 O
Calculated formula	C49 H27 B2 F30 N3 O
SMILES	n1([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cn([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.O1CCCC1.[NH+](CC)(CC)CC
Title of publication	New Family of Weakly Coordinating Anions
Authors of publication	Robert E. LaPointe; Gordon R. Roof; Khalil A. Abboud; Jerzy Klosin
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9560 - 9561
a	13.4968 ± 0.0008 Å
b	17.822 ± 0.001 Å
c	21.321 ± 0.001 Å
α	78.194 ± 0.001°
β	79.992 ± 0.001°
γ	87.845 ± 0.001°
Cell volume	4943.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0954
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116174.cif
178932	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116174.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116174.cif
70753	2013-01-04	cif/ Adding structures of 4116174 via cif-deposit CGI script.	4116174.cif