Theoretical Crystallography Open Database

Information card for entry 20001802

20001801 << 20001802 >> 20001803

Preview

Coordinates	20001802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 O6 Sn2
Calculated formula	C24 H26 O3 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	8.87140864 Å
b	9.16820338 Å
c	12.20892708 Å
α	80.4731°
β	86.1137°
γ	78.8632°
Cell volume	960.216 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
1553 (current)	2016-03-07	cif/ Adding structures of 20001802 via cif-deposit CGI script.	20001802.cif