Crystallography Open Database

Information card for entry 7247205

Preview

Coordinates	7247205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 O2
Calculated formula	C12 H7 O2
Title of publication	Halogen bonded supramolecular assemblies constructed from azulene derivatives and perfluorinated di-/triiodobenzenes
Authors of publication	Dogaru, Andreea; Apostol, Adrian A.; Maxim, Catalin; Raduca, Mihai; Novikov, Alexander S.; Nicolescu, Alina; Deleanu, Calin; Nica, Simona; Andruh, Marius
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	37
Pages of publication	5243 - 5261
a	18.4305 ± 0.0012 Å
b	3.7948 ± 0.0002 Å
c	25.3173 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1770.69 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2383
Weighted residual factors for all reflections included in the refinement	0.2563
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286727 (current)	2023-10-06	cif/ Updating files of 7247205, 7247206, 7247207, 7247208, 7247209, 7247210, 7247211 Original log message: Adding full bibliography for 7247205--7247211.cif.	7247205.cif
285776	2023-08-16	cif/ Adding structures of 7247205, 7247206, 7247207, 7247208, 7247209, 7247210, 7247211 via cif-deposit CGI script.	7247205.cif