Crystallography Open Database

Information card for entry 1549182

Preview

Coordinates	1549182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 I2 N4 O Pb
Calculated formula	C12 H10 I2 N4 O Pb
SMILES	[Pb]1(I)(I)[N](=Cc2cccc[n]12)NC(=O)c1cccnc1
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	6.6742 ± 0.0006 Å
b	7.8985 ± 0.0007 Å
c	16.794 ± 0.0015 Å
α	82.614 ± 0.005°
β	81.44 ± 0.005°
γ	65.269 ± 0.005°
Cell volume	792.99 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1228
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2154
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	1549182.cif
207212	2018-04-04	cif/ Adding structures of 1549180, 1549181, 1549182, 1549183 via cif-deposit CGI script.	1549182.cif