Crystallography Open Database

Information card for entry 4119187

4119186 << 4119187 >> 4119188

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Structure parameters

Formula	C26 H28 Cl2 F6 N7 O4 P
Calculated formula	C26 H28 Cl2 F6 N7 O4 P
SMILES	c1(nc2nc(n1)Oc1cc(ccc1)Oc1nc(Cl)nc(n1)Oc1cc(ccc1)O2)Cl.CC[N+](CC)(CC)CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Anion-π Interactions: Generality, Binding Strength, and Structure
Authors of publication	De-Xian Wang; Mei-Xiang Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	892 - 897
a	15.947 ± 0.002 Å
b	16.119 ± 0.002 Å
c	12.028 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3091.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	67
Hermann-Mauguin space group symbol	C m m a
Hall space group symbol	-C 2a 2
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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.	4119187.cif
178962	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 4/11/91.	4119187.cif
103257	2014-02-27	cif/ Adding structures of 4119187 via cif-deposit CGI script.	4119187.cif