Crystallography Open Database

Information card for entry 2022657

2022656 << 2022657 >> 2022658

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Coordinates	2022657.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>cis</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>SR</i>,14<i>RS</i>)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride
Formula	C14 H32 Cl3 Fe N4
Calculated formula	C14 H32 Cl3 Fe N4
Title of publication	Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)
Authors of publication	DeLancey, Stephanie S.; Clendening, Reese A.; Zeller, Matthias; Ren, Tong
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	9
Pages of publication	507 - 514
a	9.2912 ± 0.0012 Å
b	11.9579 ± 0.0019 Å
c	17.267 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1918.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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