Crystallography Open Database

Information card for entry 7243822

Preview

Coordinates	7243822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br4 Cl0 I2 N2 O2
Calculated formula	C18 H16 Br4 I2 N2 O2
SMILES	[I-].[I-].BrC1=C(Br)C(=O)C(=C(Br)C1=O)Br.[n+]1(ccccc1)C.[n+]1(ccccc1)C
Title of publication	Novel co-crystals with π-hole interactions between iodide anions and quinoid rings involving charge transfer
Authors of publication	Milašinović, Valentina; Molčanov, Krešimir
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	46
Pages of publication	8209 - 8214
a	15.4807 ± 0.0005 Å
b	9.1376 ± 0.0004 Å
c	17.3524 ± 0.0005 Å
α	90°
β	91.217 ± 0.003°
γ	90°
Cell volume	2454.06 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0625
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54179 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271173 (current)	2021-12-07	cif/ Updating files of 7243821, 7243822, 7243823, 7243824, 7243825, 7243826 Original log message: Adding full bibliography for 7243821--7243826.cif.	7243822.cif
270216	2021-11-03	cif/ Adding structures of 7243821, 7243822, 7243823, 7243824, 7243825, 7243826 via cif-deposit CGI script.	7243822.cif