Crystallography Open Database

Information card for entry 8104853

Preview

Coordinates	8104853.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzeneseleninic acid anhydride
Chemical name	benzeneseleninic acid anhydride
Formula	C12 H10 O3 Se2
Calculated formula	C12 H10 O3 Se2
SMILES	[Se](=O)(O[Se](=O)c1ccccc1)c1ccccc1
Title of publication	The crystal structure of benzeneseleninic acid anhydride, C12H10O3Se2
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	435 - 437
a	9.1794 ± 0.0003 Å
b	11.5706 ± 0.0005 Å
c	12.3976 ± 0.0005 Å
α	85.291 ± 0.002°
β	72.198 ± 0.002°
γ	74.084 ± 0.002°
Cell volume	1205.65 ± 0.08 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	0.05
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
273967 (current)	2022-03-25	cif/ Adding structures of 8104853 via cif-deposit CGI script.	8104853.cif