Crystallography Open Database

Information card for entry 4313596

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Coordinates	4313596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H108 Br2 N4 Ni O13
Calculated formula	C77 H108 Br2 N4 Ni O13
Title of publication	A New Ligand System Based on a Bipyridine-Functionalized Calix[4]arene Backbone Leading to Mono- and Bimetallic Complexes
Authors of publication	Reto Dorta; Linda J. W. Shimon; Haim Rozenberg; Yehoshoa Ben-David; David Milstein
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3160 - 3167
a	11.8697 ± 0.0002 Å
b	15.3304 ± 0.0004 Å
c	22.4468 ± 0.0006 Å
α	87.0709 ± 0.0013°
β	87.6042 ± 0.0016°
γ	74.6153 ± 0.0015°
Cell volume	3931.38 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.056
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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