Crystallography Open Database

Information card for entry 7125556

Preview

Coordinates	7125556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N3 O3
Calculated formula	C14 H11 N3 O3
Title of publication	Trapping of benzene oxide-oxepin and methyl-substituted derivatives with 4-phenyl- and 4-pentafluorophenyl-1,2,4-triazoline-3,5-dione.
Authors of publication	Henderson, Alistair P.; Mutlu, Esra; Leclercq, Amélie; Bleasdale, Christine; Clegg, William; Henderson, Richard A.; Golding, Bernard T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2002
Journal issue	17
Pages of publication	1956 - 1957
a	10.8897 ± 0.0007 Å
b	14.2214 ± 0.0009 Å
c	15.2607 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2363.4 ± 0.3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
244036 (current)	2019-11-28	cif/ Adding structures of 7125556, 7125557, 7125558 via cif-deposit CGI script.	7125556.cif