Crystallography Open Database

Information card for entry 4116502

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Coordinates	4116502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 Cl2 O4 Si Ti
Calculated formula	C54 H76 Cl2 O4 Si Ti
Title of publication	Highly Regioselective Alkyne Cyclotrimerization Catalyzed by Titanium Complexes Supported by Proximally Bridged p-tert-Butylcalix[4]arene Ligands
Authors of publication	Oleg V. Ozerov; Folami T. Ladipo; Brian O. Patrick
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7941 - 7942
a	20.75 ± 0.001 Å
b	17.0434 ± 0.0009 Å
c	17.1877 ± 0.0009 Å
α	90°
β	124.79 ± 0.01°
γ	90°
Cell volume	4991.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1549
Residual factor for significantly intense reflections	0.1231
Weighted residual factors for all reflections	0.2649
Weighted residual factors for significantly intense reflections	0.2505
Goodness-of-fit parameter for all reflections	1.194
Goodness-of-fit parameter for significantly intense reflections	1.258
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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