Crystallography Open Database

Information card for entry 8107064

Preview

Coordinates	8107064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F3 N2 O2
Calculated formula	C17 H13 F3 N2 O2
Title of publication	Crystal structure of 3-((1,3,5,7-tetraoxo-6-(pyridin-3-ylmethyl)-3,3a,4,4a,5,6,7,7a,8,8a-decahydro-4,8-ethenopyrrolo[3,4-f]isoindol-2(1H)-yl)methyl)pyridin-1-ium-κN-trichloridocobalt(II) hemihydrate, C24H22Cl3CoN4O4.5
Authors of publication	Liu, Zhi-Min
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	965 - 966
a	8.2615 ± 0.0007 Å
b	8.7262 ± 0.0007 Å
c	11.6521 ± 0.0009 Å
α	105.872 ± 0.007°
β	104.107 ± 0.007°
γ	95.738 ± 0.007°
Cell volume	771.02 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	0.854
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282508 (current)	2023-04-07	cif/ Adding structures of 8107064 via cif-deposit CGI script.	8107064.cif