Crystallography Open Database

Information card for entry 7054648

Preview

Coordinates	7054648.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TW-2B-22 1,1'-di[(3-pyridyl)methyl]-2,2'-biimidazole, HOOCH-(CH2)8-COOH
Formula	C28 H34 N6 O4
Calculated formula	C28 H34 N6 O4
SMILES	c1(ccncc1)Cn1c(c2n(ccn2)Cc2ccncc2)ncc1.C(=O)(CCCCCCCCC(=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	5.632 ± 0.0007 Å
b	6.845 ± 0.0008 Å
c	17.748 ± 0.002 Å
α	93.63 ± 0.007°
β	98.988 ± 0.007°
γ	104.67 ± 0.007°
Cell volume	649.97 ± 0.14 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	0.0658
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.1976
Goodness-of-fit parameter for all reflections included in the refinement	1.544
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7054648.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.	7054648.cif