Crystallography Open Database

Information card for entry 7206997

7206996 << 7206997 >> 7206998

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Coordinates	7206997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 N4 O14 S4
Calculated formula	C52 H28 N4 O14 S4
Title of publication	Invariant water inclusion property of 1,3-alternate p-tert-butylthiacalix[4]arene tetra-methyleneoxycarboxylic acid
Authors of publication	Li, Yan; Yang, Weiping; Guo, Rong; Chen, Yuanyin; Gong, Shuling
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	4
Pages of publication	1455
a	7.9311 ± 0.0007 Å
b	19.6432 ± 0.0017 Å
c	15.5657 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2425 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	50
Hermann-Mauguin space group symbol	P b a n :2
Hall space group symbol	-P 2ab 2b
Residual factor for all reflections	0.1294
Residual factor for significantly intense reflections	0.1231
Weighted residual factors for significantly intense reflections	0.2887
Weighted residual factors for all reflections included in the refinement	0.2913
Goodness-of-fit parameter for all reflections included in the refinement	1.269
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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