Crystallography Open Database

Information card for entry 4507629

Preview

Coordinates	4507629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H96 N8 O16
Calculated formula	C96 H96 N8 O16
SMILES	O(c1c2cccc1Cc1c(OCc3ccc(cc3)C(=O)O)c(ccc1)Cc1c(OCc3ccc(cc3)C(=O)O)c(ccc1)Cc1c(OCc3ccc(cc3)C(=O)O)c(ccc1)C2)Cc1ccc(cc1)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1.n1ccc(cc1)/C=C/c1ccncc1.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Tubular Arrangement of 1,3-Alternate Calix[4]arene with Bipyridines: A Platform for [2 + 2] Photocyclization
Authors of publication	Lee, Eunji; Ju, Huiyeong; Lee, Shim Sung; Park, Ki-Min
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	992
a	25.6177 ± 0.0008 Å
b	15.9531 ± 0.0006 Å
c	21.9422 ± 0.0007 Å
α	90°
β	107.82 ± 0.002°
γ	90°
Cell volume	8537.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1451
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179612 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/76.	4507629.cif
85595	2013-05-07	cif/ Adding structures of 4507628, 4507629 via cif-deposit CGI script.	4507629.cif