Crystallography Open Database

Information card for entry 7243826

Preview

Coordinates	7243826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 Br2 I N O
Calculated formula	C9 H8 Br2 I N O
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	7.773 ± 0.0017 Å
b	9.519 ± 0.002 Å
c	17.246 ± 0.004 Å
α	90°
β	91.254 ± 0.004°
γ	90°
Cell volume	1275.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0608
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7243826.cif
270216	2021-11-03	cif/ Adding structures of 7243821, 7243822, 7243823, 7243824, 7243825, 7243826 via cif-deposit CGI script.	7243826.cif