Crystallography Open Database

Information card for entry 7054656

Preview

Coordinates	7054656.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TW-2B-8-C 1,1'-di[(2-pyridyl)methyl]-2,2'-biimidazole, [HOOC-(CH2)5-COOH]2
Formula	C32 H40 N6 O8
Calculated formula	C32 H40 N6 O8
SMILES	c1(n(ccn1)Cc1ccccn1)c1n(ccn1)Cc1ccccn1.C(=O)(O)CCCCCC(=O)O.C(=O)(CCCCCC(=O)O)O
Title of publication	Molecular electrostatic potential dependent selectivity of hydrogen bonding
Authors of publication	Aakeröy, Christer B.; Wijethunga, Tharanga K.; Desper, John
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	2
Pages of publication	822
a	4.9161 ± 0.001 Å
b	8.0077 ± 0.0016 Å
c	20.828 ± 0.004 Å
α	87.266 ± 0.011°
β	88.665 ± 0.01°
γ	72.608 ± 0.009°
Cell volume	781.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1768
Residual factor for significantly intense reflections	0.0996
Weighted residual factors for significantly intense reflections	0.2355
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.286
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
180100 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46.	7054656.cif
130858	2015-02-04	cif/ Adding structures of 7054645, 7054646, 7054647, 7054648, 7054649, 7054650, 7054651, 7054652, 7054653, 7054654, 7054655, 7054656, 7054657 via cif-deposit CGI script.	7054656.cif