Crystallography Open Database

Information card for entry 7249047

Preview

Coordinates	7249047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H48 Br4 N8 O12 Pb4 S4
Calculated formula	C80 H48 Br4 N8 O12 Pb4 S4
Title of publication	Role of tetrel bonds in the supramolecular architecture of tetranuclear Pb(ii)[LL′thiophene carboxylate] complexes – an experimental and computational study
Authors of publication	Darious, Robert Swinton; Evangeline, H. Gifta; Perdih, Franc; Vedha, Swaminathan Angeline
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	30
Pages of publication	4098 - 4106
a	11.4897 ± 0.0003 Å
b	12.2783 ± 0.0005 Å
c	14.8287 ± 0.0008 Å
α	81.385 ± 0.004°
β	72.679 ± 0.003°
γ	83.705 ± 0.003°
Cell volume	1969.85 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293800 (current)	2024-08-05	cif/ Updating files of 7249047 Original log message: Adding full bibliography for 7249047.cif.	7249047.cif
293411	2024-07-14	cif/ Adding structures of 7249047 via cif-deposit CGI script.	7249047.cif