Theoretical Crystallography Open Database

Information card for entry 20001799

20001798 << 20001799 >> 20001800

Preview

Coordinates	20001799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H16 O18 Sn6
Calculated formula	C16 H8 O9 Sn3
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	6.69907182 Å
b	7.01986404 Å
c	19.12884994 Å
α	83.1594°
β	86.6249°
γ	61.4202°
Cell volume	784.329 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
1549 (current)	2016-03-07	cif/ Adding structures of 20001799 via cif-deposit CGI script.	20001799.cif