Crystallography Open Database

Information card for entry 1515068

Preview

Coordinates	1515068.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Butyl-linked bis-thymine propamide
Chemical name	Butyl-linked bis-thymine propamide
Formula	C20 H30 N6 O7
Calculated formula	C20 H30 N6 O7
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	22.26 ± 0.003 Å
b	22.26 ± 0.003 Å
c	4.77 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2363.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.710702 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	1515068.cif
110856	2014-04-20	cif/ Adding structures of 1515066, 1515067, 1515068 via cif-deposit CGI script.	1515068.cif