Crystallography Open Database

Information card for entry 1545421

Preview

Coordinates	1545421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 O8
Calculated formula	C36 H36 O8
SMILES	O1c2cc(OCCCC#CC#CCCCOc3cc(OCCCC#CC#CCCC1)cc(c3)C(=O)OC)cc(c2)C(=O)OC
Title of publication	Chromogenic Tubular Polydiacetylenes from Topochemical Polymerization of Self-Assembled Macrocyclic Diacetylenes
Authors of publication	Heo, Jung-Moo; Kim, Youngmee; Han, Seulki; Joung, Joonyoung F.; Lee, Sang-hwa; Han, Sejin; Noh, Jaegeun; Kim, Jaeyong; Park, Sungnam; Lee, Haiwon; Choi, Yoon Mi; Jung, Young-Sik; Kim, Jong-Man
Journal of publication	Macromolecules
Year of publication	2017
Journal volume	50
Journal issue	3
Pages of publication	900
a	30.8999 ± 0.0007 Å
b	4.6942 ± 0.0001 Å
c	28.5604 ± 0.0007 Å
α	90°
β	120.027 ± 0.001°
γ	90°
Cell volume	3586.71 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
193326 (current)	2017-03-04	cif/ Adding structures of 1545421 via cif-deposit CGI script.	1545421.cif