Crystallography Open Database

Information card for entry 4112500

Preview

Coordinates	4112500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H72 N2 O14
Calculated formula	C76 H72 N2 O14
SMILES	c12CC(Cc1c(c1CC(Cc1c2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC.Oc1cc(O)ccc1.Oc1cc(O)ccc1
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	13.343 ± 0.002 Å
b	13.7657 ± 0.0007 Å
c	18.3825 ± 0.0006 Å
α	90°
β	111.508 ± 0.0007°
γ	90°
Cell volume	3141.3 ± 0.5 Å³
Cell temperature	110.2 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 significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.561
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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