Crystallography Open Database

Information card for entry 7246568

Preview

Coordinates	7246568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 N9 S3
Calculated formula	C45 H39 N9 S3
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	11.1814 ± 0.0003 Å
b	14.2429 ± 0.0004 Å
c	16.0263 ± 0.0005 Å
α	65.064 ± 0.003°
β	71.346 ± 0.003°
γ	81.023 ± 0.002°
Cell volume	2192.11 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7246568.cif
282487	2023-04-07	cif/ Adding structures of 7246566, 7246567, 7246568 via cif-deposit CGI script.	7246568.cif