Crystallography Open Database

Information card for entry 7102139

Preview

Coordinates	7102139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.7 H42 N6 O3.9
Calculated formula	C38.7 H42 N6 O3.9
Title of publication	calix-Tris-Tröger's bases ‒ a new cavitand family
Authors of publication	Valík, Martin; Čejka, Jan; Havlík, Martin; Král, Vladimír; Dolenský, Bohumil
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	37
Pages of publication	3835 - 3837
a	28.251 ± 0.003 Å
b	10.5471 ± 0.0011 Å
c	22.207 ± 0.002 Å
α	90°
β	95.946 ± 0.008°
γ	90°
Cell volume	6581.2 ± 1.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0898
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections	0.0579
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.1691
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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