Crystallography Open Database

Information card for entry 2243256

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Structure parameters

Chemical name	Tris(2-oxopropyl)selanium 1-ammonioundecafluorododecaborate
Formula	C9 H18 B12 F11 N O3 Se
Calculated formula	C9 H18 B12 F11 N O3 Se
SMILES	[Se+](CC(=O)C)(CC(=O)C)CC(=O)C.F[B]1234[B]567(F)[B]89%10([NH3])[B]%11%125(F)[B]5%138(F)[B]8%14%15(F)[B]%161(F)([B]269(F)[B]%105%14%16F)[B]138(F)[B]47%11(F)[B]%12%13%151F
Title of publication	[Se(CH~2~C(O)CH~3~)~3~][B~12~F~11~NH~3~]: The first selenium cation with three β-ketone substituents
Authors of publication	Jenne, Carsten; Nierstenhöfer, Marc C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	221 - 224
a	12.6157 ± 0.0003 Å
b	16.9629 ± 0.0004 Å
c	22.2759 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4767 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
247003 (current)	2020-01-18	cif/ hkl/ Adding structures of 2243256 via cif-deposit CGI script.	2243256.cif 2243256.hkl