Crystallography Open Database

Information card for entry 7243277

Preview

Coordinates	7243277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl2 N8 O2 Zn
Calculated formula	C20 H16 Cl2 N8 O2 Zn
SMILES	[Zn](Cl)(Cl)([n]1cc(NC(=O)c2nccnc2)ccc1)[n]1cc(NC(=O)c2nccnc2)ccc1
Title of publication	Hydrogen bond synthons affect the coordination geometry of d10-metal halide complexes: synthetic methods, theoretical studies, and supramolecular architectures
Authors of publication	Nezhadali Baghan, Zahra; Salimi, Alireza; Eshtiagh-Hosseini, Hossein; Oliver, Allen G.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	36
Pages of publication	6276 - 6290
a	7.5409 ± 0.0007 Å
b	11.8032 ± 0.0011 Å
c	13.1436 ± 0.0013 Å
α	79.856 ± 0.001°
β	89.98 ± 0.001°
γ	74.499 ± 0.001°
Cell volume	1108.35 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0318
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0601
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
269682 (current)	2021-10-06	cif/ Updating files of 7243273, 7243274, 7243275, 7243276, 7243277 Original log message: Adding full bibliography for 7243273--7243277.cif.	7243277.cif
267797	2021-07-29	cif/ Adding structures of 7243273, 7243274, 7243275, 7243276, 7243277 via cif-deposit CGI script.	7243277.cif