Theoretical Crystallography Open Database

Information card for entry 20001801

20001800 << 20001801 >> 20001802

Preview

Coordinates	20001801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 O4 Sn2
Calculated formula	C20 H26 O2 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	9.17535578 Å
b	9.02676743 Å
c	11.00932591 Å
α	70.7801°
β	72.6472°
γ	85.4324°
Cell volume	821.648 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
1552 (current)	2016-03-07	cif/ Adding structures of 20001801 via cif-deposit CGI script.	20001801.cif