Crystallography Open Database

Information card for entry 7229928

Preview

Coordinates	7229928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Hg I2 N4 O
Calculated formula	C13 H12 Hg I2 N4 O
SMILES	[Hg]1(I)(I)[n]2ccccc2C(C)=[N]1NC(=O)c1cnccc1
Title of publication	Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects
Authors of publication	Mahmoudi, Ghodrat; Zaręba, Jan K.; Bauzá, Antonio; Kubicki, Maciej; Bartyzel, Agata; Keramidas, Anastasios D.; Butusov, Leonid; Mirosław, Barbara; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1065
a	9.4971 ± 0.001 Å
b	19.796 ± 0.002 Å
c	9.2661 ± 0.001 Å
α	90°
β	96.913 ± 0.01°
γ	90°
Cell volume	1729.4 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0352
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228937 (current)	2019-11-17	cif/ Updating files of 7229927, 7229928, 7229929, 7229930, 7229931 Original log message: Adding full bibliography for 7229927--7229931.cif.	7229928.cif
205011	2018-01-10	cif/ Adding structures of 7229927, 7229928, 7229929, 7229930, 7229931 via cif-deposit CGI script.	7229928.cif