Crystallography Open Database

Information card for entry 4510138

Preview

Coordinates	4510138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N4 O4
Calculated formula	C28 H20 N4 O4
Title of publication	Single Crystal to Single Crystal Polymerization of a Self-Assembled Diacetylene Macrocycle Affords Columnar Polydiacetylenes
Authors of publication	Xu, Weiwei L.; Smith, Mark D.; Krause, Jeanette A.; Greytak, Andrew B.; Ma, Shuguo; Read, Cory M.; Shimizu, Linda S.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	993
a	4.895 ± 0.003 Å
b	14.586 ± 0.008 Å
c	16.285 ± 0.009 Å
α	90°
β	104.125 ± 0.011°
γ	90°
Cell volume	1127.6 ± 1.1 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	0.0831
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510138.cif
106354	2014-03-15	cif/ Adding structures of 4510138 via cif-deposit CGI script.	4510138.cif