Crystallography Open Database

Information card for entry 7220438

7220437 << 7220438 >> 7220439

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Coordinates	7220438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 O5 S4
Calculated formula	C42 H48 O5 S4
Title of publication	Comparison of inclusion properties between p-tert-butylcalix[4]arene and p-tert-butylthiacalix[4]arene towards primary alcohols in crystals
Authors of publication	Morohashi, Naoya; Nanbu, Kazuki; Tonosaki, Ayano; Noji, Shintaro; Hattori, Tetsutaro
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	26
Pages of publication	4799
a	15.8115 ± 0.0011 Å
b	15.8115 ± 0.0011 Å
c	8.2875 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2071.9 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	129
Hermann-Mauguin space group symbol	P 4/n m m :2
Hall space group symbol	-P 4a 2a
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2301
Weighted residual factors for all reflections included in the refinement	0.2557
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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