Crystallography Open Database

Information card for entry 1515066

Preview

Coordinates	1515066.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Butyl-linked bis-thymine propanoate
Chemical name	Butyl-linked bis-thymine propanoate
Formula	C22 H30 N4 O8
Calculated formula	C22 H30 N4 O8
SMILES	COC(=O)CCN1C=C(C)C(=O)N(C1=O)CCCCN1C(=O)C(C)=CN(C1=O)CCC(=O)OC
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	9.58 ± 0.0019 Å
b	16.55 ± 0.003 Å
c	7.69 ± 0.0015 Å
α	90°
β	112.13 ± 0.03°
γ	90°
Cell volume	1129.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71253 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.	1515066.cif
110856	2014-04-20	cif/ Adding structures of 1515066, 1515067, 1515068 via cif-deposit CGI script.	1515066.cif