Crystallography Open Database

Information card for entry 1508553

Preview

Coordinates	1508553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 N8 O9
Calculated formula	C30 H38 N8 O9
SMILES	c1(cccc2c1cccc2OCCOCCNC(=O)Nc1nc(=O)cc(C)[nH]1)OCCOCCNC(=O)Nc1nc(=O)cc(C)[nH]1.O
Title of publication	Highly Controllable Ring‒Chain Equilibrium in Quadruply Hydrogen Bonded Supramolecular Polymers
Authors of publication	Xiao, Tangxin; Feng, Xiaoqing; Ye, Shuyang; Guan, Yangfan; Li, Shao-Lu; Wang, Qi; Ji, Ya; Zhu, Dunru; Hu, Xiaoyu; Lin, Chen; Pan, Yi; Wang, Leyong
Journal of publication	Macromolecules
Year of publication	2012
Journal volume	45
Journal issue	24
Pages of publication	9585
a	11.3045 ± 0.0012 Å
b	12.439 ± 0.0014 Å
c	14.213 ± 0.0015 Å
α	72.061 ± 0.001°
β	74.131 ± 0.001°
γ	73.023 ± 0.001°
Cell volume	1781.2 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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.	1508553.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508553.cif
72051	2013-01-21	cif/ Adding structures of 1508553 via cif-deposit CGI script.	1508553.cif