Crystallography Open Database

Information card for entry 7212864

Preview

Coordinates	7212864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 F2 N2 O
Calculated formula	C7 H4 F2 N2 O
Title of publication	Fast degenerate double proton transfer in the solid state between two indazolinone tautomers
Authors of publication	Pérez-Torralba, Marta; López, Concepción; Pérez-Medina, Carlos; Claramunt, Rosa M.; Pinilla, Elena; Torres, M. Rosario; Alkorta, Ibon; Elguero, José
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	4052
a	9.0766 ± 0.0007 Å
b	11.6167 ± 0.0009 Å
c	12.4603 ± 0.001 Å
α	90°
β	103.471 ± 0.002°
γ	90°
Cell volume	1277.67 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0438
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
180459 (current)	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 7/21/28.	7212864.cif
93305	2014-01-12	cif/ Adding structures of 7212864 via cif-deposit CGI script.	7212864.cif