Crystallography Open Database

Information card for entry 7047158

Preview

Coordinates	7047158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H67 Cl Hf N2 O6
Calculated formula	C50.5 H67 Cl Hf N2 O6
Title of publication	Fluorescent phenoxy benzoxazole complexes of zirconium and hafnium: synthesis, structure and photo-physical behaviour.
Authors of publication	Kuhlmann, Lisa; Methling, Rafael; Simon, Jasmin; Neumann, Beate; Stammler, Hans-Georg; Strassert, Cristian A.; Mitzel, Norbert W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	32
Pages of publication	11245 - 11252
a	10.62492 ± 0.00009 Å
b	13.18535 ± 0.0001 Å
c	17.815 ± 0.00014 Å
α	91.5475 ± 0.0006°
β	91.2308 ± 0.0007°
γ	98.6382 ± 0.0007°
Cell volume	2465.73 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation probe	x-ray
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
229363 (current)	2019-11-17	cif/ Updating files of 7047149, 7047150, 7047151, 7047152, 7047153, 7047154, 7047155, 7047156, 7047157, 7047158 Original log message: Adding full bibliography for 7047149--7047158.cif.	7047158.cif
209270	2018-07-26	cif/ Adding structures of 7047149, 7047150, 7047151, 7047152, 7047153, 7047154, 7047155, 7047156, 7047157, 7047158 via cif-deposit CGI script.	7047158.cif