Crystallography Open Database

Information card for entry 1546580

Preview

Coordinates	1546580.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CG-P2-A3-HBD1 N-(4-pyridylmethyl)-2,2-biimidazole, HOOC-(CH2)2-COOH
Formula	C16 H17 N5 O4
Calculated formula	C16 H17 N5 O4
SMILES	n1(c(ncc1)c1[nH]ccn1)Cc1ccncc1.C(=O)(O)CCC(=O)O
Title of publication	Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles
Authors of publication	Gunawardana, C. A.; Desper, J.; Sinha, A. S.; Ðaković, M.; Aakeröy, C. B.
Journal of publication	Faraday Discuss.
Year of publication	2017
a	4.8081 ± 0.0007 Å
b	11.021 ± 0.0017 Å
c	14.819 ± 0.002 Å
α	97.881 ± 0.006°
β	91.543 ± 0.006°
γ	90.181 ± 0.006°
Cell volume	777.5 ± 0.2 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	0.0714
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
198878 (current)	2017-07-21	cif/ Adding structures of 1546564, 1546565, 1546566, 1546567, 1546568, 1546569, 1546570, 1546571, 1546572, 1546573, 1546574, 1546575, 1546576, 1546577, 1546578, 1546579, 1546580 via cif-deposit CGI script.	1546580.cif