Crystallography Open Database

Information card for entry 1544136

Preview

Coordinates	1544136.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	a-4
Chemical name	propane-2,2-diylbis(4,1-phenylene) (2Z,2'Z)-bis(3-phenyl-3-(phenylamino)acrylate)
Formula	C45 H38 N2 O4
Calculated formula	C45 H38 N2 O4
SMILES	O=C(Oc1ccc(cc1)C(C)(c1ccc(OC(=O)/C=C(\Nc2ccccc2)c2ccccc2)cc1)C)/C=C(\Nc1ccccc1)c1ccccc1
Title of publication	Cu(i)-Catalyzed amino-yne click polymerization
Authors of publication	He, Benzhao; Zhen, Shijie; Wu, Yongwei; Hu, Rongrong; Zhao, Zujin; Qin, Anjun; Tang, Ben Zhong
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	48
Pages of publication	7375
a	12.0454 ± 0.0006 Å
b	19.9342 ± 0.0012 Å
c	15.6271 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3752.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
190286 (current)	2017-01-09	cif/ Updating files of 1544136, 1544137 Original log message: Adding full bibliography for 1544136--1544137.cif.	1544136.cif
186575	2016-09-15	cif/ Adding structures of 1544136, 1544137 via cif-deposit CGI script.	1544136.cif