Crystallography Open Database

Information card for entry 4349593

Preview

Coordinates	4349593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N6 O4 Pb S
Calculated formula	C14 H12 N6 O4 Pb S
SMILES	[Pb]12([O]=C(c3cnccc3)N[N]1=C(C)c1[n]2cccc1)(N=C=S)ON(=O)=O
Title of publication	Anion-driven tetrel bond-induced engineering of lead(ii) architectures with N′-(1-(2-pyridyl)ethylidene)nicotinohydrazide: experimental and theoretical findings
Authors of publication	Mahmoudi, Ghodrat; Safin, Damir A.; Mitoraj, Mariusz P.; Amini, Mojtaba; Kubicki, Maciej; Doert, Thomas; Locherer, Franziska; Fleck, Michel
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	171
a	9.6025 ± 0.0001 Å
b	14.5202 ± 0.0002 Å
c	12.4996 ± 0.0002 Å
α	90°
β	100.766 ± 0.0007°
γ	90°
Cell volume	1712.15 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0514
Weighted residual factors for all reflections included in the refinement	0.0535
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
234906 (current)	2019-11-23	cif/ Adding structures of 4349592, 4349593, 4349594, 4349595, 4349596, 4349597, 4349598 via cif-deposit CGI script.	4349593.cif