Crystallography Open Database

Information card for entry 4510135

Preview

Coordinates	4510135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N4 O6
Calculated formula	C28 H24 N4 O6
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	4.986 ± 0.0002 Å
b	14.6944 ± 0.0007 Å
c	16.868 ± 0.0008 Å
α	90°
β	96.905 ± 0.001°
γ	90°
Cell volume	1226.89 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0488
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4510135.cif
106348	2014-03-15	cif/ Adding structures of 4510135 via cif-deposit CGI script.	4510135.cif