Crystallography Open Database

Information card for entry 1571156

Preview

Coordinates	1571156.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3f in manuscript
Formula	C30 H32 N2 Se2
Calculated formula	C30 H32 N2 Se2
SMILES	c12c(cc(c3ccc(cc3)CCCCC)[se]1)nc1c(cc(c3ccc(cc3)CCCCC)[se]1)n2
Title of publication	Synthesis and structural properties of <i>para</i>-diselenopyrazines.
Authors of publication	Hüßler, Christopher; Dietl, Martin C.; Kahle, Justin; Lopes, Eric F.; Kawamura, Miku; Krämer, Petra; Rominger, Frank; Rudolph, Matthias; Hachiya, Iwao; Hashmi, A Stephen K
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	28
Pages of publication	3786 - 3789
a	4.7908 ± 0.0006 Å
b	9.1049 ± 0.0013 Å
c	15.3497 ± 0.0018 Å
α	75.701 ± 0.004°
β	89.134 ± 0.003°
γ	80.513 ± 0.003°
Cell volume	639.7 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0849
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
290805 (current)	2024-04-05	cif/ Updating files of 1571152, 1571153, 1571154, 1571155, 1571156 Original log message: Adding full bibliography for 1571152--1571156.cif.	1571156.cif
290360	2024-03-07	cif/ Adding structures of 1571152, 1571153, 1571154, 1571155, 1571156 via cif-deposit CGI script.	1571156.cif