Crystallography Open Database

Information card for entry 7213283

Preview

Coordinates	7213283.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,4,7-pentafluorotricyclo[3.3.1.0^2,7^]non-3-eno-8,8-diol hemihydrate
Formula	C9 H8 F5 O2.5
Calculated formula	C9 H8 F5 O2.5
SMILES	F[C@]12C3(F)C(=C(F)C(C[C@@]3(F)C1(O)O)C2)F.O
Title of publication	Pyrolysis reactions of nonafluorobiphenyl-4-yl prop-2-enyl ether: a remarkable rearrangement reaction of an intramolecular Diels‒Alder product
Authors of publication	Batsanov, Andrei S.; Brooke, Gerald M.; Holling, Darren; Kenwright, Alan M.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	11
Pages of publication	1731
a	25.133 ± 0.007 Å
b	6.757 ± 0.002 Å
c	11.032 ± 0.004 Å
α	90°
β	105.44 ± 0.02°
γ	90°
Cell volume	1805.9 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7213283.cif
96011	2014-01-28	cif/ Adding structures of 7213283 via cif-deposit CGI script.	7213283.cif