Crystallography Open Database

Information card for entry 7247534

Preview

Coordinates	7247534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 I N2 O2
Calculated formula	C15 H16 I N2 O2
SMILES	O=[N]1C(C)(C)C(C)(C)N(=O)=C1c1ccc(C#CI)cc1
Title of publication	Self-assembly of iodoacetylenyl-substituted nitronyl nitroxides via halogen bonding
Authors of publication	Shurikov, Matvey K.; Tretyakov, Evgeny V.; Petunin, Pavel V.; Votkina, Darya E.; Romanenko, Galina V.; Bogomyakov, Artem S.; Burguera, Sergi; Frontera, Antonio; Kukushkin, Vadim Yu.; Postnikov, Pavel S.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	44
Pages of publication	6152 - 6161
a	8.4502 ± 0.0004 Å
b	21.4984 ± 0.0012 Å
c	8.7348 ± 0.0006 Å
α	90°
β	105.103 ± 0.003°
γ	90°
Cell volume	1532 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	0.77
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
288777 (current)	2024-01-06	cif/ Updating files of 7247534, 7247535 Original log message: Adding full bibliography for 7247534--7247535.cif.	7247534.cif
287061	2023-10-21	cif/ Adding structures of 7247534, 7247535 via cif-deposit CGI script.	7247534.cif