Crystallography Open Database

Information card for entry 8106548

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Coordinates	8106548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C136 H207.5 O8
Calculated formula	C136 H207.503 O8
Title of publication	Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,26,27,28-tetrahexoxycalix[4]arene, C68H104O4
Authors of publication	Patel, Chintan R.; Samipillai, Marivel; Friedrich, Holger B.; Kruger, Hendrik G.; Govender, Thavendran; Maguire, Glenn E. M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	397 - 402
a	19.4442 ± 0.0012 Å
b	16.8522 ± 0.0011 Å
c	38.048 ± 0.003 Å
α	90°
β	92.4 ± 0.001°
γ	90°
Cell volume	12456.5 ± 1.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280524 (current)	2023-01-23	cif/ Adding structures of 8106548 via cif-deposit CGI script.	8106548.cif