Crystallography Open Database

Information card for entry 1515067

Preview

Coordinates	1515067.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexyl-linked bis-thymine propanoate
Chemical name	Hexyl-linked bis-thymine propanoate
Formula	C24 H36 N4 O9
Calculated formula	C24 H36 N4 O9
SMILES	COC(=O)CCN1C=C(C)C(=O)N(C1=O)CCCCCCN1C(=O)C(C)=CN(C1=O)CCC(=O)OC.O
Title of publication	Topochemical photo-reversible polymerization of a bioinspired monomer and its recovery and repolymerization after photo-depolymerization
Authors of publication	Johnston, Priscilla; Braybrook, Carl; Saito, Kei
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	7
Pages of publication	2301
a	22.4706 ± 0.0005 Å
b	9.36 ± 0.0019 Å
c	16.0501 ± 0.0003 Å
α	90°
β	131.959 ± 0.003°
γ	90°
Cell volume	2510.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0498
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.710699 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515067.cif
110856	2014-04-20	cif/ Adding structures of 1515066, 1515067, 1515068 via cif-deposit CGI script.	1515067.cif