Crystallography Open Database

Information card for entry 1546746

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Structure parameters

Formula	C12 H18 Cl O2 Sc
Calculated formula	C12 H18 Cl O2 Sc
SMILES	[Sc]12345678(Cl)([O](C)CC[O]1C)[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6[CH]7=[CH]81
Title of publication	Formation and Ligand-Based Reductivity of Bridged Bis-alkylidene Scandium(III) Complexes
Authors of publication	Ma, Wangyang; yu, chao; Chi, Yue; Chen, Tianyang; Wang, Lianjun; Yin, Jianhao; Wei, Baosheng; Xu, Ling; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Chem. Sci.
Year of publication	2017
a	7.0301 ± 0.0003 Å
b	10.1171 ± 0.0005 Å
c	9.2007 ± 0.0004 Å
α	90°
β	101.433 ± 0.004°
γ	90°
Cell volume	641.41 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546746.cif
199417	2017-08-01	cif/ Adding structures of 1546743, 1546744, 1546745, 1546746 via cif-deposit CGI script.	1546746.cif