Crystallography Open Database

Information card for entry 1552293

Preview

Coordinates	1552293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O2
Calculated formula	C15 H13 N O2
SMILES	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	10.5366 ± 0.0011 Å
b	7.4255 ± 0.0007 Å
c	31.091 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2432.5 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	1552293.cif