Crystallography Open Database

Information card for entry 7101599

Preview

Coordinates	7101599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 Fe2 N4
Calculated formula	C30 H40 Fe2 N4
SMILES	C([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)N1CCNCCN(CCNCC1)C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	An easy route towards regioselectively difunctionalized cyclens and new cryptands
Authors of publication	R.Guilard; Fanny Chaux; Franck Denat; Enrique Espinosa
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	48
a	19.8821 ± 0.0004 Å
b	12.4231 ± 0.0003 Å
c	10.898 ± 0.0003 Å
α	90°
β	102.466 ± 0.001°
γ	90°
Cell volume	2628.32 ± 0.11 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
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	0.056
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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