Crystallography Open Database

Information card for entry 4510136

Preview

Coordinates	4510136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N4 O5
Calculated formula	C29 H20 N4 O5
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	4.5301 ± 0.001 Å
b	11.579 ± 0.003 Å
c	12.321 ± 0.003 Å
α	111.787 ± 0.003°
β	99.823 ± 0.003°
γ	97.184 ± 0.003°
Cell volume	578.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1339
Residual factor for significantly intense reflections	0.0989
Weighted residual factors for significantly intense reflections	0.267
Weighted residual factors for all reflections included in the refinement	0.2975
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	4510136.cif
106350	2014-03-15	cif/ Adding structures of 4510136 via cif-deposit CGI script.	4510136.cif