Crystallography Open Database

Information card for entry 4101222

Preview

Coordinates	4101222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Fe N4
Calculated formula	C42 H54 Fe N4
SMILES	[Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)=Nc1c(cc(cc1C)C)C
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
a	10.5181 ± 0.0008 Å
b	12.1422 ± 0.0011 Å
c	15.0667 ± 0.0014 Å
α	96.056 ± 0.004°
β	93.086 ± 0.004°
γ	103.537 ± 0.003°
Cell volume	1854.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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