Crystallography Open Database

Information card for entry 4112501

Preview

Coordinates	4112501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H72 N2 O14
Calculated formula	C76 H70 N2 O14
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	11.4515 ± 0.0009 Å
b	12.187 ± 0.001 Å
c	12.55 ± 0.001 Å
α	85.201 ± 0.003°
β	79.058 ± 0.002°
γ	69.252 ± 0.001°
Cell volume	1607.8 ± 0.2 Å³
Cell temperature	173.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	2.116
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112501.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112501.cif
64893	2012-08-30	cif/ Adding structures of 4112501 via cif-deposit CGI script.	4112501.cif