Crystallography Open Database

Information card for entry 7106700

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Structure parameters

Formula	C26 H34 Br2 F6 N4 O
Calculated formula	C26 H34 Br2 F6 N4 O
Title of publication	From attraction to repulsion: anion-p interactions between bromide and fluorinated phenyl groups
Authors of publication	Michael Muller; Markus Albrecht; Christoph Bannwarth; Gerhard Raabe; Arto Valkonen; Kari Rissanen
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	8542
a	13.4502 ± 0.0005 Å
b	6.6042 ± 0.0002 Å
c	15.5119 ± 0.0006 Å
α	90°
β	90.28 ± 0.003°
γ	90°
Cell volume	1377.87 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7106700.cif
180171	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/67.	7106700.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7106700.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106700.cif
24480	2011-08-25	../uploads/cif-deposit/cod/cif Adding structures of 7106696, 7106697, 7106698, 7106699, 7106700, 7106701 via cif-deposit CGI script.	7106700.cif