Crystallography Open Database

Information card for entry 7246566

Preview

Coordinates	7246566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 N9 S3
Calculated formula	C42 H33 N9 S3
SMILES	s1cc(nc1)c1n(c2c(n1)cccc2)Cc1c(c(c(c(c1C)Cn1c2c(nc1c1ncsc1)cccc2)C)Cn1c(nc2c1cccc2)c1ncsc1)C
Title of publication	A double ouroboros-shaped noncovalent molecular dimer
Authors of publication	Kedia, Moon; Soumya, K. R.; Phukon, Upasana; Mishra, Isha; Borkar, Reema L.; Vengadeshwaran, Palanichamy; Bhol, Mamina; Sathiyendiran, Malaichamy
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	2518 - 2522
a	16.7971 ± 0.0006 Å
b	10.4049 ± 0.0004 Å
c	20.9204 ± 0.0008 Å
α	90°
β	92.477 ± 0.003°
γ	90°
Cell volume	3652.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1273
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
283197 (current)	2023-05-05	cif/ Updating files of 7246566, 7246567, 7246568 Original log message: Adding full bibliography for 7246566--7246568.cif.	7246566.cif
282487	2023-04-07	cif/ Adding structures of 7246566, 7246567, 7246568 via cif-deposit CGI script.	7246566.cif