Crystallography Open Database

Information card for entry 1546576

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Coordinates	1546576.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CG-P2-A2-HBD2 [N-(3-pyridylmethyl)-2,2-biimidazole]2, HOOC-(CH2)4-COOH
Formula	C30 H32 N10 O4
Calculated formula	C30 H32 N10 O4
SMILES	n1(c(ncc1)c1[nH]ccn1)Cc1cnccc1.C(=O)(O)CCCCC(=O)O.n1(c(ncc1)c1[nH]ccn1)Cc1cnccc1
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	8.0078 ± 0.0017 Å
b	10.167 ± 0.002 Å
c	18.969 ± 0.004 Å
α	79.276 ± 0.006°
β	82.529 ± 0.005°
γ	70.64 ± 0.005°
Cell volume	1427.7 ± 0.5 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	0.0524
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	1546576.cif