Crystallography Open Database

Information card for entry 4088243

Preview

Coordinates	4088243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H70 Li Lu O8 Si2
Calculated formula	C48 H70 Li Lu O8 Si2
SMILES	[Lu]123456789(C(=C(C(=C1[Si](C)(C)C)c1ccccc1)c1ccccc1)[Si](C)(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.[Li]123456([O]7CC[O]3CC[O]2CC[O]1CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
Title of publication	Sandwich Lutetacyclopentadiene with the Coordination of Lithium to the Diene Unit: Synthesis, Structure, and Transformation
Authors of publication	Xu, Ling; Wang, Yang; Wang, Yu-Chen; Wang, Zitao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organometallics
Year of publication	2015
Journal volume	35
Journal issue	1
Pages of publication	5
a	10.8541 ± 0.0002 Å
b	22.2946 ± 0.0005 Å
c	20.2234 ± 0.0005 Å
α	90°
β	92.455 ± 0.002°
γ	90°
Cell volume	4889.32 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
237406 (current)	2019-11-24	cif/ Adding structures of 4088242, 4088243, 4088244, 4088245 via cif-deposit CGI script.	4088243.cif