Crystallography Open Database

Information card for entry 2012455

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Coordinates	2012455.cif
Structure factors	2012455.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ferrocene-1,1'-diylbis(diphenylmethanol)‒1,6-diaminohexane
Formula	C78 H76 Fe2 N2 O4
Calculated formula	C78 H76 Fe2 N2 O4
SMILES	C(CCCCCN)N.OC([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.OC([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and polymeric adducts with 1,2-bis(4-pyridyl)ethene and 1,6-diaminohexane
Authors of publication	Zakaria, Choudhury M; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	1
Pages of publication	m1 - m4
a	10.2027 ± 0.0002 Å
b	11.7067 ± 0.0002 Å
c	14.6172 ± 0.0003 Å
α	84.978 ± 0.0009°
β	70.2454 ± 0.0008°
γ	70.3612 ± 0.0008°
Cell volume	1546.88 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.037
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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