Crystallography Open Database

Information card for entry 7158425

Preview

Coordinates	7158425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H54 S4
Calculated formula	C50 H54 S4
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	9.185 ± 0.007 Å
b	12.053 ± 0.009 Å
c	19.519 ± 0.014 Å
α	76.378 ± 0.012°
β	89.717 ± 0.012°
γ	89.993 ± 0.013°
Cell volume	2100 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.214
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7158425.cif
270996	2021-12-03	cif/ Adding structures of 7158425, 7158426, 7158427 via cif-deposit CGI script.	7158425.cif