Crystallography Open Database

Information card for entry 7246345

Preview

Coordinates	7246345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl5 Fe N2 O2
Calculated formula	C18 H16 Cl5 Fe N2 O2
SMILES	[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-].[nH+]1cccc2cccc(c12)O.[nH+]1cccc2cccc(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	7.4707 ± 0.0002 Å
b	10.1801 ± 0.0002 Å
c	14.1377 ± 0.0004 Å
α	86.275 ± 0.002°
β	86.472 ± 0.002°
γ	84.89 ± 0.002°
Cell volume	1066.99 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
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
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.	7246345.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.	7246345.cif