Crystallography Open Database

Information card for entry 4316234

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Structure parameters

Formula	C55 H66 N4 O13 Zn
Calculated formula	C55 H66 N4 O13 Zn
SMILES	[Zn]123(OC(=O)C)[N]45CC[NH]1Cc1ccc(Oc6c(OC)cc7c(c6)Cc6cc(OC)c(Oc8ccc(C[NH]3CC5)cc8)cc6Cc3cc(OC)c(Oc5ccc(C[NH]2CC4)cc5)cc3C7)cc1.[O-]C(=O)C.O.O.O
Title of publication	A Zinc(II)-Included Hemicryptophane: Facile Synthesis, Characterization, and Catalytic Activity
Authors of publication	Yoshimasa Makita; Kazuya Sugimoto; Kenta Furuyoshi; Keisuke Ikeda; Shin-ichi Fujiwara; Tsutomu Shin-ike; Akiya Ogawa
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7220 - 7222
a	11.1164 ± 0.0005 Å
b	15.0225 ± 0.0006 Å
c	17.5824 ± 0.0008 Å
α	64.3547 ± 0.001°
β	78.9111 ± 0.0012°
γ	81.764 ± 0.0012°
Cell volume	2591.5 ± 0.2 Å³
Cell temperature	133.1 K
Ambient diffraction temperature	133.1 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 significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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