Crystallography Open Database

Information card for entry 7205416

7205415 << 7205416 >> 7205417

Preview

Coordinates	7205416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 Cl N O7
Calculated formula	C27 H34 Cl N O7
SMILES	C(COc1ccc(cc1)C)[NH+](CCOc1ccc(cc1)C)CCOc1ccc(cc1)C.[O-]Cl(=O)(=O)=O
Title of publication	Anion specificity induced conformational changes in cresol-based tripodal podands controlled by weak interactions: structural and Hirshfeld surface analysis
Authors of publication	Dey, Sandeep Kumar; Pramanik, Avijit; Das, Gopal
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	1664
a	12.5863 ± 0.0001 Å
b	12.5863 ± 0.0001 Å
c	28.7108 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3938.87 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
180385 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/54.	7205416.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205416.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205416.cif
14672	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7205415, 7205416, 7205417, 7205418, 7205419, 7205420, 7205421, 7205422 via cif-deposit CGI script.	7205416.cif