Crystallography Open Database

Information card for entry 2021795

2021794 << 2021795 >> 2021796

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Structure parameters

Chemical name	Dichlorido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) chloride
Formula	C16 H36 Cl3 Fe N4
Calculated formula	C16 H36 Cl3 Fe N4
SMILES	C1C[NH]2[C@@H](CC(C)(C)[NH]3[Fe]42(Cl)([NH]([C@H](C)CC([NH]14)(C)C)CC3)Cl)C.[Cl-].C1C[NH]2[C@H](CC(C)(C)[NH]3[Fe]42(Cl)([NH]([C@@H](C)CC([NH]14)(C)C)CC3)Cl)C.[Cl-]
Title of publication	Crystal structures of two (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) complexes
Authors of publication	Clendening, Reese A.; Zeller, Matthias; Ren, Tong
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	11
a	34.5658 ± 0.0016 Å
b	9.3832 ± 0.0004 Å
c	12.5209 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4061 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
219510 (current)	2019-10-25	cif/ hkl/ Adding structures of 2021795, 2021796 via cif-deposit CGI script.	2021795.cif 2021795.hkl