Crystallography Open Database

Information card for entry 1546577

Preview

Coordinates	1546577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 F2 I N5
Calculated formula	C15 H11 F2 I N5
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	5.4649 ± 0.0017 Å
b	11.66 ± 0.004 Å
c	12.493 ± 0.004 Å
α	84.163 ± 0.017°
β	80.913 ± 0.013°
γ	76.728 ± 0.013°
Cell volume	763.3 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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.	1546577.cif