Crystallography Open Database

Information card for entry 1515944

Preview

Coordinates	1515944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H29.5 N3 O2.75
Calculated formula	C41.5 H29 N3 O2.75
SMILES	O=C(c1cccc(n1)C(=O)NCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCc1ccc2c3c1ccc1c3c(cc2)ccc1.OC.O
Title of publication	Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule
Authors of publication	Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu
Journal of publication	Faraday Discussions
Year of publication	2009
Journal volume	143
Pages of publication	205
a	28.41 ± 0.03 Å
b	28.41 ± 0.03 Å
c	16.57 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	13374 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1974
Residual factor for significantly intense reflections	0.101
Weighted residual factors for significantly intense reflections	0.247
Weighted residual factors for all reflections included in the refinement	0.2866
Goodness-of-fit parameter for all reflections included in the refinement	1
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
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.	1515944.cif
112622	2014-05-02	cif/ Adding structures of 1515944, 1515945, 1515946 via cif-deposit CGI script.	1515944.cif