Crystallography Open Database

Information card for entry 4302934

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Structure parameters

Formula	C57 H56 Fe3 N3 O11
Calculated formula	C57 H56 Fe3 N3 O11
SMILES	[Fe]12345[O]6[Fe]789([O]([Fe]%10%11([O]17CC[N]%11=C(c1c(O%10)cccc1)c1ccccc1)([O]3CC[N]5=C(c1ccccc1)c1c(O2)cccc1)[O]=C(O4)C)c1c(O8)cccc1)Oc1c(cccc1)C(=[N]9CC6)c1ccccc1.O(CC)CC
Title of publication	New Family of Ferric Spin Clusters Incorporating Redox-Activeortho-Dioxolene Ligands
Authors of publication	Yanyan Mulyana; Ayman Nafady; Arindam Mukherjee; Roland Bircher; Boujemaa Moubaraki; Keith S. Murray; Alan M. Bond; Brendan F. Abrahams; Colette Boskovic
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7765 - 7781
a	12.4792 ± 0.0007 Å
b	12.8529 ± 0.0007 Å
c	17.7985 ± 0.0011 Å
α	77.693 ± 0.001°
β	69.545 ± 0.001°
γ	85.529 ± 0.001°
Cell volume	2613.3 ± 0.3 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	0.0608
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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