Crystallography Open Database

Information card for entry 7206026

7206025 << 7206026 >> 7206027

Preview

Coordinates	7206026.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetrabenzylcyclen
Chemical name	1,4,7,10-tetrabenzyl-1,4,7,10-tetraazacyclododecane
Formula	C36 H44 N4
Calculated formula	C36 H44 N4
SMILES	C1CN(CCN(CCN(CCN1Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
Title of publication	Tetrabenzylcyclen as a receptor for fluoride
Authors of publication	Gelmboldt, Vladimir O.; Ganin, Eduard V.; Basok, Stepan S.; Kulygina, Ekaterina Yu.; Botoshansky, Mark M.; Kravtsov, Victor Ch.; Fonari, Marina S.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	3682
a	15.285 ± 0.003 Å
b	6.467 ± 0.001 Å
c	16.654 ± 0.002 Å
α	90°
β	110.64 ± 0.03°
γ	90°
Cell volume	1540.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0726
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
180391 (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 7/20/60.	7206026.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206026.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206026.cif
21317	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7206026, 7206027 via cif-deposit CGI script.	7206026.cif