Crystallography Open Database

Information card for entry 4126176

Preview

Coordinates	4126176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H39 Cl2 Fe N7 O8
Calculated formula	C44 H39 Cl2 Fe N7 O8
Title of publication	A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes.
Authors of publication	Phan, Hoa; Hrudka, Jeremy J.; Igimbayeva, Dilyara; Lawson Daku, Latévi M; Shatruk, Michael
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	18
Pages of publication	6437 - 6447
a	10.6982 ± 0.0005 Å
b	30.0863 ± 0.0014 Å
c	13.1081 ± 0.0006 Å
α	90°
β	103.64 ± 0.001°
γ	90°
Cell volume	4100.1 ± 0.3 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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