Crystallography Open Database

Information card for entry 4029187

Preview

Coordinates	4029187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H44 N4 O4.5
Calculated formula	C62 H44 N4 O4.5
SMILES	c12cncc(n1)Oc1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)Oc1cncc(n1)Oc1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)O2.C1CCCO1
Title of publication	Tetraphenylethylene-based expanded oxacalixarene: synthesis, structure, and its supramolecular grid assemblies directed by guests in the solid state.
Authors of publication	Zhang, Chun; Wang, Zhen; Song, Song; Meng, Xianggao; Zheng, Yan-Song; Yang, Xiang-Liang; Xu, Hui-Bi
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	6
Pages of publication	2729 - 2732
a	12.237 ± 0.004 Å
b	12.745 ± 0.004 Å
c	17.157 ± 0.006 Å
α	79.464 ± 0.006°
β	89.857 ± 0.006°
γ	65.497 ± 0.005°
Cell volume	2385.7 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1588
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029187.cif
107851	2014-03-22	cif/ Adding structures of 4029187 via cif-deposit CGI script.	4029187.cif