Crystallography Open Database

Information card for entry 1556103

Preview

Coordinates	1556103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H92 Se10
Calculated formula	C68 H92 Se10
SMILES	c1(cc(cc(c1/C1=C2/[Se]C(=C(c3c(cc(cc3C(C)C)C(C)C)C(C)C)[Se][Se]2)[Se][Se]/C(=C2\[Se]C(=C(c3c(cc(cc3C(C)C)C(C)C)C(C)C)[Se][Se]2)[Se][Se]1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
Title of publication	Self-addition of a sterically hindered alkynylselenolate.
Authors of publication	Pietschnig, Rudolf; Schäfer, Sven; Merz, Klaus
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	11
Pages of publication	1867 - 1869
a	10.459 ± 0.003 Å
b	12.983 ± 0.003 Å
c	13.711 ± 0.004 Å
α	101.621 ± 0.005°
β	96.648 ± 0.005°
γ	94.94 ± 0.005°
Cell volume	1799.9 ± 0.8 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0943
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
243467 (current)	2019-11-26	cif/ Adding structures of 1556103 via cif-deposit CGI script.	1556103.cif