Crystallography Open Database

Information card for entry 7128443

Preview

Coordinates	7128443.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(Cp*)Sc(OMe)]3(CH)
Formula	C34 H55 O3 Sc3
Calculated formula	C34 H55 O3 Sc3
SMILES	C12[Sc]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[O](C)[Sc]34561([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[O](C)[Sc]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[O]7C
Title of publication	Trinuclear scandium methylidyne complexes stabilized by pentamethylcyclopentadienyl ligands.
Authors of publication	Deng, Peng; Shi, Xianghui; Gong, Xun; Cheng, Jianhua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	52
Pages of publication	6436 - 6439
a	8.4677 ± 0.0005 Å
b	11.4252 ± 0.0006 Å
c	18.6662 ± 0.0009 Å
α	90.449 ± 0.002°
β	90.296 ± 0.002°
γ	100.656 ± 0.002°
Cell volume	1774.63 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0692
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
267011 (current)	2021-07-05	cif/ Updating files of 7128441, 7128442, 7128443, 7128444, 7128445, 7128446, 7128447, 7128448 Original log message: Adding full bibliography for 7128441--7128448.cif.	7128443.cif
266233	2021-06-08	cif/ Adding structures of 7128441, 7128442, 7128443, 7128444, 7128445, 7128446, 7128447, 7128448 via cif-deposit CGI script.	7128443.cif