Crystallography Open Database

Information card for entry 2105735

Preview

Coordinates	2105735.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H22 O10.5
Calculated formula	C18 H22 O10.5
SMILES	C1CCCO1.COC(=O)[C@@H]1C(=C([C@@H]2[C@H]1C(=C([C@H]2C(=O)OC)O)C(=O)OC)C(=O)OC)O.C1CCCO1.COC(=O)[C@H]1C(=C([C@H]2[C@@H]1C(=C([C@@H]2C(=O)OC)O)C(=O)OC)C(=O)OC)O
Title of publication	Solvent‒guest control of two extremely similar tetrahydrofuran inclusion structures
Authors of publication	Gao, Jiabin; Bhadbhade, Mohan M.; Bishop, Roger
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	126 - 131
a	11.4634 ± 0.0008 Å
b	8.5336 ± 0.0007 Å
c	21.6678 ± 0.0016 Å
α	90°
β	99.58 ± 0.002°
γ	90°
Cell volume	2090.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1152
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.3282
Weighted residual factors for all reflections included in the refinement	0.3528
Goodness-of-fit parameter for all reflections included in the refinement	1.541
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2105735.cif
104714	2014-03-11	cif/ hkl/ Adding structures of 2105734, 2105735 via cif-deposit CGI script.	2105735.cif