Crystallography Open Database

Information card for entry 1546579

Preview

Coordinates	1546579.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CG-P2-A3-D9 [N-(4-pyridylmethyl)-2,2-biimidazole]2, 1,4-diiodotetrafluorobenzene
Formula	C31 H26 F4 I2 N10 O
Calculated formula	C31 H26 F4 I2 N10 O
SMILES	[OH](C)[I]c1c(c(c([I][n]2ccc(cc2)Cn2c(ncc2)c2[nH]ccn2)c(c1F)F)F)F.n1(c(ncc1)c1[nH]ccn1)Cc1ccncc1
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	13.4945 ± 0.0009 Å
b	14.8017 ± 0.001 Å
c	19.3714 ± 0.0013 Å
α	111.285 ± 0.002°
β	92.518 ± 0.002°
γ	112.668 ± 0.002°
Cell volume	3249.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1546579.cif