Crystallography Open Database

Information card for entry 4321462

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Structure parameters

Formula	C53 H66 O4 Si
Calculated formula	C53 H66 O4 Si
SMILES	[Si]12(Oc3c4cc(cc3Cc3c(OC)c(cc(c3)C(C)(C)C)Cc3c(O2)c(cc(c3)C(C)(C)C)Cc2c(O1)c(cc(c2)C(C)(C)C)C4)C(C)(C)C)C.c1(ccccc1)C
Title of publication	Main-Group-Element Calix[4]arenes: Variable Coordination and Conformational Isomerism at Phosphorus and Silicon
Authors of publication	Maomian Fan; Igor V. Shevchenko; R. Harmony Voorhies; Scott F. Eckert; Hongming Zhang; Michael Lattman
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4704 - 4712
a	12.756 ± 0.004 Å
b	13.006 ± 0.003 Å
c	15.291 ± 0.003 Å
α	92.61 ± 0.02°
β	103.85 ± 0.02°
γ	112.01 ± 0.02°
Cell volume	2257.7 ± 1.1 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0808
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for all reflections	0.1453
Weighted residual factors for significantly intense reflections	0.1237
Goodness-of-fit parameter for all reflections	1.017
Goodness-of-fit parameter for significantly intense reflections	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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