Crystallography Open Database

Information card for entry 4318840

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Structure parameters

Common name	(PPh2CH2)2_nBu4Clx, 10
Formula	C70 H78 O4 P2
Calculated formula	C70 H78 O4 P2
Title of publication	Synthesis and Characterization of Diametrically Substituted Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of Titanium, Molybdenum, and Palladium
Authors of publication	Daniel R. Evans; Mingsheng Huang; James C. Fettinger; Tracie L. Williams
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5986 - 6000
a	13.7087 ± 0.0012 Å
b	14.3231 ± 0.0012 Å
c	17.3779 ± 0.0015 Å
α	68.897 ± 0.001°
β	66.923 ± 0.001°
γ	82.492 ± 0.001°
Cell volume	2928.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0912
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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