Crystallography Open Database

Information card for entry 4088242

Preview

Coordinates	4088242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Li Lu O Si2
Calculated formula	C36 H46 Li Lu O Si2
SMILES	[Lu]123456789([C]%11([Si](C)(C)C)=[C]%12([C]%13(=[C]1([Si](C)(C)C)[Li]%11%12%13[O]1CCCC1)c1ccccc1)c1ccccc1)([cH]1[cH]7[cH]6[cH]8[cH]91)[cH]1[cH]5[cH]4[cH]3[cH]21
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	16.548 ± 0.003 Å
b	12.335 ± 0.003 Å
c	34.058 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	6952 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0953
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.262
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.	4088242.cif