Crystallography Open Database

Information card for entry 1505771

Preview

Coordinates	1505771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.5 H84.5 Cl1.5 O4
Calculated formula	C70.5 H84.5 Cl1.5 O4
SMILES	c1(c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)cc(c4)C(C)(C)C)OCc2ccccc2)cc(c3)C(C)(C)C)OCCCCC#C)cc(c1)C(C)(C)C)OCc1ccccc1)C(C)(C)C)OCCCCC#C.C(Cl)(Cl)Cl
Title of publication	Main-Chain Calixarene Polymers: Conformational Effects on Polymerization
Authors of publication	Yang, Yong; Swager, Timothy M.
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	6
Pages of publication	2013
a	14.411 ± 0.0012 Å
b	20.9556 ± 0.0017 Å
c	20.7622 ± 0.0017 Å
α	90°
β	102.285 ± 0.003°
γ	90°
Cell volume	6126.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0996
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.194
Weighted residual factors for all reflections included in the refinement	0.2
Goodness-of-fit parameter for all reflections included in the refinement	1.215
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505771.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505771.cif
47726	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505771 via cif-deposit CGI script.	1505771.cif