Crystallography Open Database

Information card for entry 1549588

Preview

Coordinates	1549588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O2 Se
Calculated formula	C17 H16 O2 Se
SMILES	C(=C\C(=O)OCC)(c1ccccc1)\[Se]c1ccccc1
Title of publication	Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case
Authors of publication	García-López, Diego; Civit, Marc G.; Vogels, Christopher M.; Ricart, Josep M.; Westcott, Stephen A.; Fernández, Elena; Carbó, Jorge J.
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	14
Pages of publication	3617
a	6.7562 ± 0.0004 Å
b	7.5182 ± 0.0005 Å
c	8.7692 ± 0.0005 Å
α	107.83 ± 0.0018°
β	98.976 ± 0.0017°
γ	113.06 ± 0.0018°
Cell volume	370.28 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.303
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
227973 (current)	2019-11-17	cif/ Updating files of 1549588 Original log message: Adding full bibliography for 1549588.cif.	1549588.cif
208592	2018-06-22	cif/ Adding structures of 1549588 via cif-deposit CGI script.	1549588.cif