Crystallography Open Database

Information card for entry 7104753

Preview

Coordinates	7104753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H74 Fe
Calculated formula	C60 H74 Fe
SMILES	c1(c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Fe]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Insertion reactions of a two-coordinate iron diaryl with dioxygen and carbon monoxide.
Authors of publication	Ni, Chengbao; Power, Philip P
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	37
Pages of publication	5543 - 5545
a	15.6179 ± 0.0007 Å
b	15.9094 ± 0.0007 Å
c	19.8659 ± 0.0009 Å
α	90°
β	93.349 ± 0.001°
γ	90°
Cell volume	4927.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
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	0.0369
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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