Crystallography Open Database

Information card for entry 7246339

Preview

Coordinates	7246339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Br N O2
Calculated formula	C9 H10 Br N O2
SMILES	[Br-].[nH+]1cccc2cccc(O)c12.O
Title of publication	On structural factors determining the nature of the fluorescent properties of OIHMs based on 8-hydroxyquinoline
Authors of publication	Bogdan, Marta; Sierański, Tomasz; Świątkowski, Marcin; Trzęsowska-Kruszyńska, Agata
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	1993 - 2002
a	7.7223 ± 0.0001 Å
b	8.3116 ± 0.0002 Å
c	15.3112 ± 0.0003 Å
α	90°
β	101.017 ± 0.002°
γ	90°
Cell volume	964.63 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0292
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282324 (current)	2023-04-04	cif/ Updating files of 7246339, 7246340, 7246341, 7246342, 7246343, 7246344, 7246345, 7246346, 7246347, 7246348, 7246349, 7246350, 7246351, 7246352 Original log message: Adding full bibliography for 7246339--7246352.cif.	7246339.cif
281165	2023-02-28	cif/ Adding structures of 7246339, 7246340, 7246341, 7246342, 7246343, 7246344, 7246345, 7246346, 7246347, 7246348, 7246349, 7246350, 7246351, 7246352 via cif-deposit CGI script.	7246339.cif