Crystallography Open Database

Information card for entry 4124564

Preview

Coordinates	4124564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78.45 H79.8 O30.45
Calculated formula	C78.45 H54 O30.45
Title of publication	Dual-Cavity Basket Promotes Encapsulation in Water in an Allosteric Fashion.
Authors of publication	Chen, Shigui; Yamasaki, Makoto; Polen, Shane; Gallucci, Judith; Hadad, Christopher M.; Badjić, Jovica D
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12276 - 12281
a	19.1282 ± 0.0004 Å
b	19.9934 ± 0.0004 Å
c	40.5716 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	15516.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.207
Residual factor for significantly intense reflections	0.1296
Weighted residual factors for significantly intense reflections	0.3167
Weighted residual factors for all reflections included in the refinement	0.3682
Goodness-of-fit parameter for all reflections included in the refinement	1.242
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124564.cif
159585	2015-10-05	cif/ Adding structures of 4124564 via cif-deposit CGI script.	4124564.cif