Crystallography Open Database

Information card for entry 7206079

7206078 << 7206079 >> 7206080

Preview

Coordinates	7206079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O2
Calculated formula	C20 H22 O2
SMILES	OC1(CC2CC(O)(CC2C1)c1ccccc1)c1ccccc1
Title of publication	Design of a new inclusion host: 3,7-diphenylbicyclo[3.3.0]octane-endo-3,endo-7-diol
Authors of publication	Chan, Isa Y. H.; Bhadbhade, Mohan M.; Bishop, Roger
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	3162
a	5.977 ± 0.002 Å
b	17.481 ± 0.006 Å
c	14.845 ± 0.005 Å
α	90°
β	93.708 ± 0.006°
γ	90°
Cell volume	1547.8 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1369
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1957
Goodness-of-fit parameter for all reflections included in the refinement	0.85
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
180391 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/60.	7206079.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206079.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206079.cif
23518	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206079, 7206080, 7206081, 7206082 via cif-deposit CGI script.	7206079.cif