Crystallography Open Database

Information card for entry 1549183

Preview

Coordinates	1549183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N10 O3 Pb S2
Calculated formula	C28 H26 N10 O3 Pb S2
SMILES	c1cc([n]2cc1)C=[N]1[Pb]234([O]=C(N1)c1ccccn1)([O]=C(N[N]4=Cc1[n]3cccc1)c1ncccc1)N=C=S.[S-]C#N.OCC
Title of publication	Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(ii) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations
Authors of publication	Mahmoudi, Ghodrat; Seth, Saikat Kumar; Bauzá, Antonio; Zubkov, Fedor I.; Gurbanov, Atash V.; White, Jonathan; Stilinović, Vladimir; Doert, Thomas; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	20
Pages of publication	2812
a	15.4161 ± 0.0005 Å
b	13.7171 ± 0.0005 Å
c	14.9481 ± 0.0005 Å
α	90°
β	94.944 ± 0.003°
γ	90°
Cell volume	3149.23 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.056
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
229046 (current)	2019-11-17	cif/ Updating files of 1549180, 1549181, 1549182, 1549183 Original log message: Adding full bibliography for 1549180--1549183.cif.	1549183.cif
207212	2018-04-04	cif/ Adding structures of 1549180, 1549181, 1549182, 1549183 via cif-deposit CGI script.	1549183.cif