Crystallography Open Database

Information card for entry 4337655

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Coordinates	4337655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C313.8 H273 Cl4 N12 O48.6 Zr12
Calculated formula	C313.8 H273 Cl4 N12 O48.6 Zr12
Title of publication	Zirconium(IV) Metallocavitands As Blue-Emitting Materials.
Authors of publication	Iden, Hassan; Bi, Wenhua; Morin, Jean-François; Fontaine, Frédéric-Georges
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	6
Pages of publication	2883 - 2891
a	19.5237 ± 0.0003 Å
b	20.4786 ± 0.0003 Å
c	21.8854 ± 0.0003 Å
α	101.697 ± 0.001°
β	115.773 ± 0.001°
γ	96.63 ± 0.001°
Cell volume	7507.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0623
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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