Crystallography Open Database

Information card for entry 7216953

Preview

Coordinates	7216953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 O2.5
Calculated formula	C32 H24 O2.5
SMILES	OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.o1cccc1
Title of publication	Inclusion by a diol host compound: structure and dynamics of volatile guest exchange
Authors of publication	Caira, Mino R.; Nassimbeni, Luigi R.; Toda, Fumio; Vujovic, Dejana
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	11
Pages of publication	2119
a	21.959 ± 0.002 Å
b	13.723 ± 0.001 Å
c	17.149 ± 0.001 Å
α	90°
β	108.216 ± 0.004°
γ	90°
Cell volume	4908.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1567
Residual factor for significantly intense reflections	0.1059
Weighted residual factors for significantly intense reflections	0.2804
Weighted residual factors for all reflections included in the refinement	0.3481
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
182221 (current)	2016-04-20	cif/7 Fixing Z values and formulae	7216953.cif
180500	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216953.cif
118577	2014-06-30	cif/ Adding structures of 7216953, 7216954, 7216955, 7216956 via cif-deposit CGI script.	7216953.cif