Crystallography Open Database

Information card for entry 4116473

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Coordinates	4116473.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C~70~^.^Ni(OEP)^.^CHCl~3~^.^benzene
Formula	C113 H50 Cl3 N4 Ni
Calculated formula	C113 H50 Cl3 N4 Ni
Title of publication	Interaction of Curved and Flat Molecular Surfaces. The Structures of Crystalline Compounds Composed of Fullerene (C60, C60O, C70, and C120O) and Metal Octaethylporphyrin Units
Authors of publication	Marilyn M. Olmstead; David A. Costa; Kalyani Maitra; Bruce C. Noll; Shane L. Phillips; Pamela M. Van Calcar; Alan L. Balch
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7090 - 7097
a	14.412 ± 0.002 Å
b	14.723 ± 0.002 Å
c	18.882 ± 0.002 Å
α	89.579 ± 0.011°
β	86.987 ± 0.01°
γ	60.562 ± 0.01°
Cell volume	3483.6 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.1645
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.2464
Weighted residual factors for all reflections included in the refinement	0.3056
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178935 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64.	4116473.cif
72588	2013-01-22	cif/ Adding structures of 4116473 via cif-deposit CGI script.	4116473.cif