Crystallography Open Database

Information card for entry 4511693

Preview

Coordinates	4511693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H62 N2 O14
Calculated formula	C57 H62 N2 O14
SMILES	Oc1c2cc(c(O)c1O)C(c1c(O)c(O)c(O)c(C(c3cc(C(c4cc(C2CCC)c(O)c(O)c4O)CCC)c(O)c(O)c3O)CCC)c1)CCC.O1c2c(C(=O)c3c1cccc3)cccc2.N#CC.N#CC
Title of publication	Endo vs Exo Bowl: Complexation of Xanthone by Pyrogallol[4]arenes
Authors of publication	Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4205
a	12.4166 ± 0.0019 Å
b	12.4314 ± 0.0019 Å
c	19.473 ± 0.003 Å
α	72.312 ± 0.002°
β	83.962 ± 0.002°
γ	60.7 ± 0.002°
Cell volume	2493.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction 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 all reflections	0.0821
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511693.cif
122818	2014-09-06	cif/ Updating files of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 Original log message: Adding full bibliography for 4511688--4511695.cif.	4511693.cif
120786	2014-07-26	cif/ Adding structures of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 via cif-deposit CGI script.	4511693.cif