Crystallography Open Database

Information card for entry 7110571

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Structure parameters

Formula	C15 H5 F9 O
Calculated formula	C15 H5 F9 O
SMILES	O=C1C(=C[C@@H]2C[C@@H](F)C(=C([C@]12F)c1c(F)c(F)c(F)c(F)c1F)F)F.O=C1C(=C[C@H]2C[C@H](F)C(=C([C@@]12F)c1c(F)c(F)c(F)c(F)c1F)F)F
Title of publication	Pyrolysis reactions of 4-nonafluorobiphenyl prop-2-enyl ether: a remarkable rearrangement reaction
Authors of publication	Batsanov, Andrei S.; Brooke, Gerald M.; Holling, Darren; Kenwright, Alan M.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	16
Pages of publication	1549
a	13.4461 ± 0.0015 Å
b	11.0332 ± 0.0014 Å
c	19.2485 ± 0.0013 Å
α	90°
β	108.413 ± 0.006°
γ	90°
Cell volume	2709.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110571.cif
180219	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110571.cif
95415	2014-01-28	cif/ Adding structures of 7110570, 7110571 via cif-deposit CGI script.	7110571.cif