Crystallography Open Database

Information card for entry 4327637

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Structure parameters

Formula	C63 H70 B2 Fe N6
Calculated formula	C63 H70 B2 Fe N6
SMILES	[Fe]12([N]3(CC[N]1(CC[N]2(CC3)C)C)C)([N]#CC)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Spin-State Variation in Solid State and Solution of Mononuclear Iron(II) 1,4,7-Trimethyl-1,4,7-triazacyclonane Complexes
Authors of publication	David W. Blakesley; Sonha C. Payne; Karl S. Hagen
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1979 - 1989
a	18.456 ± 0.0009 Å
b	11.823 ± 0.0012 Å
c	26.258 ± 0.004 Å
α	90°
β	90.32 ± 0.011°
γ	90°
Cell volume	5729.5 ± 1.1 Å³
Cell temperature	368 ± 2 K
Ambient diffraction temperature	368 ± 2 K
Number of distinct elements	5
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	0.0849
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327637.cif
179379	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76.	4327637.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327637.cif
61469	2012-07-04	cif/ Adding structures of 4327637 via cif-deposit CGI script.	4327637.cif