Crystallography Open Database

Information card for entry 7102138

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Structure parameters

Formula	C37 H38 Cl2 N6 O3
Calculated formula	C37 H38 Cl2 N6 O3
SMILES	O(c1ccc2c(CN3c4c(CN2C3)c2N3CN(Cc2c2N5CN(Cc42)c2c(C5)cc(OC)cc2)c2c(C3)cc(OC)cc2)c1)C.ClCCl
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	12.4021 ± 0.0007 Å
b	15.2809 ± 0.0009 Å
c	18.0755 ± 0.001 Å
α	79.27 ± 0.005°
β	88.365 ± 0.004°
γ	79.061 ± 0.005°
Cell volume	3304.4 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for all reflections	0.0735
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.1407
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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