Crystallography Open Database

Information card for entry 4335376

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Structure parameters

Formula	C22 H27 Br2 F5 N2 O
Calculated formula	C22 H27 Br2 F5 N2 O
SMILES	[Br-].[Br-].Fc1c(C[N+]23CC[N+](CC2)(CC3)Cc2ccccc2)c(F)c(F)c(F)c1F.OCC
Title of publication	Di-, Tri-, and Tetra(pentafluorophenyl) Derivatives for Oligotopic Anion-π Interactions
Authors of publication	Michael Giese; Markus Albrecht; Simon Steike; Anton Ackermann; Arto Valkonen; Kari Rissanen
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7666 - 7672
a	7.6447 ± 0.0001 Å
b	12.1711 ± 0.0002 Å
c	25.2767 ± 0.0004 Å
α	90°
β	93.019 ± 0.001°
γ	90°
Cell volume	2348.59 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335376.cif
179456	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/53.	4335376.cif
101303	2014-02-11	cif/ Adding structures of 4335376 via cif-deposit CGI script.	4335376.cif