Crystallography Open Database

Information card for entry 1505772

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Structure parameters

Formula	C64 H72 O4
Calculated formula	C64 H72 O4
SMILES	c1(c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)cc(c4)C(C)(C)C)OCc2ccccc2)cc(c3)C(C)(C)C)OCC#C)cc(c1)C(C)(C)C)OCc1ccccc1)C(C)(C)C)OCC#C
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	10.0557 ± 0.0005 Å
b	14.983 ± 0.0008 Å
c	19.4748 ± 0.0011 Å
α	74.269 ± 0.002°
β	76.871 ± 0.002°
γ	71.701 ± 0.002°
Cell volume	2648.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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