Crystallography Open Database

Information card for entry 4510137

Preview

Coordinates	4510137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O8
Calculated formula	C28 H28 N4 O8
SMILES	C1(=O)c2cccc(c2)C(=O)NCC#CC#CCNC(=O)c2cccc(c2)C(=O)NCC#CC#CCN1.O.O.O.O
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	8.9148 ± 0.0005 Å
b	9.4752 ± 0.0005 Å
c	9.8948 ± 0.0005 Å
α	110.584 ± 0.001°
β	108.502 ± 0.001°
γ	104.815 ± 0.001°
Cell volume	675.53 ± 0.06 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0737
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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.	4510137.cif
106352	2014-03-15	cif/ Adding structures of 4510137 via cif-deposit CGI script.	4510137.cif