Crystallography Open Database

Information card for entry 7158427

Preview

Coordinates	7158427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 S2
Calculated formula	C36 H34 S2
SMILES	S1Cc2c(cc(c(c2)C#Cc2ccccc2)CSCC23CC4CC(C1)(C2)CC(C4)C3)C#Cc1ccccc1
Title of publication	Molecular tetrominoes: selective masking of the donor π-face to control the configuration of donor-acceptor complexes.
Authors of publication	Sartucci, Jenna L.; Maity, Arindam; Mohanan, Manikandan; Bertke, Jeffery; Kertesz, Miklos; Gavvalapalli, Nagarjuna
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	2
Pages of publication	375 - 386
a	11.8779 ± 0.0006 Å
b	14.0953 ± 0.0007 Å
c	16.4691 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2757.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
272771 (current)	2022-02-04	cif/ Updating files of 7158425, 7158426, 7158427 Original log message: Adding full bibliography for 7158425--7158427.cif.	7158427.cif
270996	2021-12-03	cif/ Adding structures of 7158425, 7158426, 7158427 via cif-deposit CGI script.	7158427.cif