Crystallography Open Database

Information card for entry 7050138

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Coordinates	7050138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Fe N2 O6
Calculated formula	C23 H18 Fe N2 O6
SMILES	[Fe]12345678([c]9(c%10cncnc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
Title of publication	Supramolecular assembly of ferrocenes via hydrogen bonds: dimensional variation in ferrocenylpyrimidine complexes with carboxylic acids and aromatic alcohols
Authors of publication	Horikoshi, Ryo; Nambu, Chisato; Mochida, Tomoyuki
Journal of publication	New Journal of Chemistry
Year of publication	2004
Journal volume	28
Journal issue	1
Pages of publication	26
a	11.037 ± 0.002 Å
b	12.652 ± 0.004 Å
c	7.518 ± 0.005 Å
α	104.42 ± 0.03°
β	96.41 ± 0.03°
γ	88.21 ± 0.03°
Cell volume	1010.4 ± 0.8 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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