Crystallography Open Database

Information card for entry 7205421

7205420 << 7205421 >> 7205422

Preview

Coordinates	7205421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 N4 O10
Calculated formula	C33 H36 N4 O10
SMILES	[NH+](CCOc1c(C)cccc1)(CCOc1ccccc1C)CCOc1c(C)cccc1.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=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	9.89 ± 0.002 Å
b	28.388 ± 0.006 Å
c	11.602 ± 0.003 Å
α	90°
β	92.896 ± 0.009°
γ	90°
Cell volume	3253.2 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.176
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	7205421.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205421.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205421.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.	7205421.cif