Crystallography Open Database

Information card for entry 8106893

Preview

Coordinates	8106893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 N7 O3
Calculated formula	C36 H27 N7 O3
SMILES	C(#N)C(=Cc1ccccc1OCCN(CCOc1ccccc1C=C(C#N)C#N)CCOc1ccccc1C=C(C#N)C#N)C#N
Title of publication	Crystal structure of tris((2-(2,2-dicyanovinyl)phenoxy)ethyl)amine, C36H27N7O3
Authors of publication	Yin, Xiao-Gang; Zuo, Zhen-Yu; Chen, Zhi-Ming; Gong, Wei; Chen, Zhuo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	415 - 417
a	8.469 ± 0.003 Å
b	19.345 ± 0.006 Å
c	19.517 ± 0.006 Å
α	90°
β	95.337 ± 0.005°
γ	90°
Cell volume	3183.7 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1444
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
281766 (current)	2023-03-09	cif/ Adding structures of 8106893 via cif-deposit CGI script.	8106893.cif