Crystallography Open Database

Information card for entry 2020797

2020796 << 2020797 >> 2020798

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Structure parameters

Chemical name	Di-μ-chlorido-bis[(η^8^-cyclooctatetraene)(tetrahydrofuran-κ<i>O</i>)scandium(III)]
Formula	C24 H32 Cl2 O2 Sc2
Calculated formula	C24 H32 Cl2 O2 Sc2
SMILES	[Sc]12345678([Cl][Sc]9%10%11%12%13%14%15([Cl]1)([O]1CCCC1)[CH]1=[CH]%15[CH]%14=[CH]%13[CH]%12=[CH]%11[CH]%10=[CH]91)([O]1CCCC1)[CH]1=[CH]8[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]21
Title of publication	The dinuclear scandium(III) cyclooctatetraenyl chloride complex di-μ-chlorido-bis[(η^8^-cyclooctatetraene)(tetrahydrofuran-κ<i>O</i>)scandium(III)]
Authors of publication	Zhou, Zheng; Greenough, Joshua; Wei, Zheng; Petrukhina, Marina A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	5
Pages of publication	420 - 423
a	9.3324 ± 0.0005 Å
b	10.754 ± 0.0007 Å
c	12.2892 ± 0.0007 Å
α	90°
β	111.349 ± 0.002°
γ	90°
Cell volume	1148.72 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
199086 (current)	2017-07-25	cif/ hkl/ Adding structures of 2020797 via cif-deposit CGI script.	2020797.cif 2020797.hkl