Crystallography Open Database

Information card for entry 4023787

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Structure parameters

Formula	C88 H92 N8 O6
Calculated formula	C84 H82 N6 O4
SMILES	c1(c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1cn(Cc3ccc4ccc5cccc6c5c4c3cc6)nn1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1cn(Cc3ccc4ccc5cccc6c5c4c3cc6)nn1)C2)O
Title of publication	A Pyrenyl-Appended Triazole-Based Calix[4]arene as a Fluorescent Sensor for Cd^2+^ and Zn^2+^
Authors of publication	Sun Young Park; Jung Hee Yoon; Chang Seop Hong; Rachid Souane; Jong Seung Kim; Susan E. Matthews; Jacques Vicens
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8212 - 8218
a	28.3773 ± 0.0019 Å
b	12.3711 ± 0.0008 Å
c	22.9745 ± 0.0015 Å
α	90°
β	105.533 ± 0.002°
γ	90°
Cell volume	7770.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2738
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2674
Goodness-of-fit parameter for all reflections included in the refinement	0.871
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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