Crystallography Open Database

Information card for entry 2005488

2005487 << 2005488 >> 2005489

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Coordinates	2005488.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ferrocene-1,1'-diylbis(2-phenylethanedione)
Formula	C26 H18 Fe O4
Calculated formula	C26 H18 Fe O4
SMILES	[cH]12[cH]3[Fe]4567891([c]([cH]28)(C(=O)C(=O)c1ccccc1)[cH]34)[c]1([cH]9[cH]7[cH]6[cH]51)C(=O)C(=O)c1ccccc1
Title of publication	1,1'-Ferrocenediylbis(2-phenylethanedione): a Three-Dimensional Network Generated by Short C—H···O Hydrogen Bonds
Authors of publication	Ferguson, G.; Glidewell, C.; Royles, B. J. L.; Smith, D. M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	10
Pages of publication	2465 - 2468
a	8.1765 ± 0.001 Å
b	8.1765 Å
c	26.34 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1525 ± 0.2 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections	0.1157
Weighted residual factors for significantly intense reflections	0.1074
Goodness-of-fit parameter for all reflections	1.065
Goodness-of-fit parameter for significantly intense reflections	1.134
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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