Crystallography Open Database

Information card for entry 1552294

Preview

Coordinates	1552294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 I2 N2 O6
Calculated formula	C36 H30 I2 N2 O6
SMILES	Ic1c(O)cc(O)c(I)c1.O(c1ccc(/C=C/c2ccncc2)cc1)C(=O)C.O(c1ccc(/C=C/c2ccncc2)cc1)C(=O)C
Title of publication	Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds
Authors of publication	Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	6
a	9.3954 ± 0.0009 Å
b	10.055 ± 0.002 Å
c	19.911 ± 0.002 Å
α	101.278 ± 0.005°
β	92.285 ± 0.005°
γ	111.552 ± 0.005°
Cell volume	1702.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0906
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
218067 (current)	2019-09-07	cif/ Adding structures of 1552292, 1552293, 1552294, 1552295, 1552296 via cif-deposit CGI script.	1552294.cif