Crystallography Open Database

Information card for entry 4336785

Preview

Coordinates	4336785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H60.5 B Fe I N3.5
Calculated formula	C43 H60.5 B Fe I N3.5
SMILES	c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.I[Fe]12[N]3(CC[N]2(C(C)(C)C)CC[N]1(CC3)C(C)(C)C)C(C)(C)C.N#CC
Title of publication	1,4,7-Triazacyclononane Ligands Bearing Tertiary Alkyl Nitrogen Substituents
Authors of publication	Arumugam Thangavel; Marika Wieliczko; John Bacsa; Christopher C. Scarborough
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13282 - 13287
a	20.0457 ± 0.0019 Å
b	20.16 ± 0.002 Å
c	21.249 ± 0.002 Å
α	71.5257 ± 0.0014°
β	86.7503 ± 0.0014°
γ	81.4313 ± 0.0014°
Cell volume	8053.3 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4336785.cif
179470	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336785.cif
102802	2014-02-22	cif/ Adding structures of 4336785 via cif-deposit CGI script.	4336785.cif