Crystallography Open Database

Information card for entry 7112973

Preview

Coordinates	7112973.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C86.Ni(OEP).2toluene 0.544Cs(16),0.456C2(17)
Formula	C136 H60 N4 Ni
Calculated formula	C132 H57 N4 Ni
Title of publication	Structural similarities in C(s)(16)-C86 and C(2)(17)-C86.
Authors of publication	Wang, Zhimin; Yang, Hua; Jiang, An; Liu, Ziyang; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5262 - 5264
a	25.3309 ± 0.0012 Å
b	15.0563 ± 0.0007 Å
c	20.6142 ± 0.001 Å
α	90°
β	96.84 ± 0.002°
γ	90°
Cell volume	7806.1 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112973.cif
112190	2014-04-30	cif/ Adding structures of 7112973 via cif-deposit CGI script.	7112973.cif