Crystallography Open Database

Information card for entry 4113081

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Structure parameters

Formula	C77 H90 Cl2 O12
Calculated formula	C76 H88 O12
SMILES	O(c1c2Cc3c(OCCC)c(Cc4c(OCCC)c(Cc5c(OCCC)c(Cc1cc(c2)c1c(OC)cc(c(OC)c1)C)cc(c5)c1c(OC)cc(c(OC)c1)C)cc(c4)c1c(OC)cc(c(OC)c1)C)cc(c3)c1c(OC)cc(c(OC)c1)C)CCC
Title of publication	Synthesis of a Calix[4]arene Derivative for Isolation of a Stable Cation Radical Salt for Use as a Colorimetric Sensor of Nitric Oxide
Authors of publication	Rajendra Rathore; Sameh H. Abdelwahed; Ilia A. Guzei
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13582 - 13583
a	12.8595 ± 0.0007 Å
b	16.945 ± 0.001 Å
c	17.3999 ± 0.001 Å
α	94.467 ± 0.001°
β	92.188 ± 0.001°
γ	107.83 ± 0.001°
Cell volume	3590.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0866
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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