Crystallography Open Database

Information card for entry 1549180

Preview

Coordinates	1549180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N8 O6 Pb2
Calculated formula	C28 H24 N8 O6 Pb2
SMILES	[Pb]12(OC(=N[N]1=Cc1[n]2cccc1)c1cnccc1)OC(=O)C
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	7.4785 ± 0.0002 Å
b	21.4405 ± 0.0005 Å
c	9.022 ± 0.0002 Å
α	90°
β	94.218 ± 0.002°
γ	90°
Cell volume	1442.69 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0226
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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.	1549180.cif
207212	2018-04-04	cif/ Adding structures of 1549180, 1549181, 1549182, 1549183 via cif-deposit CGI script.	1549180.cif