Crystallography Open Database

Information card for entry 4026246

Preview

Coordinates	4026246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C170 H122.5 N8.5 O4 Sc1.5 Zn2
Calculated formula	C170 H122.5 N8.25 O4 Sc1.53 Zn2
Title of publication	Complexation of Sc3N@C80 Endohedral Fullerene with Cyclic Zn-Bisporphyrins: Solid State and Solution Studies
Authors of publication	Laura P. Hernández-Eguía; Eduardo C. Escudero-Adán; Julio R. Pinzón; Luis Echegoyen; Pablo Ballester
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3258 - 3265
a	34.2052 ± 0.0014 Å
b	24.701 ± 0.0012 Å
c	31.3815 ± 0.0014 Å
α	90°
β	110.573 ± 0.002°
γ	90°
Cell volume	24823 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1867
Residual factor for significantly intense reflections	0.1325
Weighted residual factors for significantly intense reflections	0.3027
Weighted residual factors for all reflections included in the refinement	0.3232
Goodness-of-fit parameter for all reflections included in the refinement	1.806
Diffraction radiation wavelength	0.7378 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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