Crystallography Open Database

Information card for entry 4112499

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Structure parameters

Formula	C64 H60 N2 O10
Calculated formula	C64 H60 N2 O10
SMILES	c1(c2CC(Cc2c(c2CC(Cc12)(C(=O)OCC)C(=O)OCC)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Positive Homotropic Allosteric Binding of Benzenediols in a Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen Bonding
Authors of publication	Hidetoshi Kawai; Ryo Katoono; Kouki Nishimura; Shunsuke Matsuda; Kenshu Fujiwara; Takashi Tsuji; Takanori Suzuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5034 - 5035
a	8.337 ± 0.003 Å
b	19.963 ± 0.007 Å
c	15.75 ± 0.006 Å
α	90°
β	102.408 ± 0.007°
γ	90°
Cell volume	2560.1 ± 1.6 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.336
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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