Crystallography Open Database

Information card for entry 2022656

2022655 << 2022656 >> 2022657

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Structure parameters

Chemical name	<i>trans</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>RS</i>,14<i>SR</i>)-4,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride methanol monosolvate
Formula	C15 H36 Cl3 Fe N4 O
Calculated formula	C15 H36 Cl3 Fe N4 O
SMILES	[Fe]123(Cl)(Cl)[NH]4CC[NH]1[C@H](C)C[C@@H]([NH]2CC[NH]3[C@@H](C)C[C@H]4C)C.[Cl-].OC
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	8.1632 ± 0.0004 Å
b	20.847 ± 0.0012 Å
c	12.1387 ± 0.0007 Å
α	90°
β	95.024 ± 0.002°
γ	90°
Cell volume	2057.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0354
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
277477 (current)	2022-08-31	cif/ hkl/ Adding structures of 2022655, 2022656, 2022657 via cif-deposit CGI script.	2022656.cif 2022656.hkl