Theoretical Crystallography Open Database

Information card for entry 20001805

20001804 << 20001805 >> 20001806

Preview

Coordinates	20001805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H64 O8 Sn2
Calculated formula	C15 H32 O4 Sn
Title of publication	A polymer dataset for accelerated property prediction and design
Authors of publication	Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho; Sharma, Vinit; Pilania, Ghanshyam; Ramprasad, Rampi
Journal of publication	Sci. Data
Year of publication	2016
Journal volume	3
Pages of publication	160012
a	8.10612003 Å
b	10.2181893 Å
c	10.18935776 Å
α	87.2164°
β	77.6247°
γ	82.6422°
Cell volume	817.391 Å³
Number of distinct elements	4
Hermann-Mauguin symmetry space group	P 1
Hall symmetry space group	P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
1556 (current)	2016-03-07	cif/ Adding structures of 20001805 via cif-deposit CGI script.	20001805.cif