Crystallography Open Database

Information card for entry 4328024

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Structure parameters

Chemical name	bis(tris(5-methylpyrazolylmethane))iron(II) tetrafluoroborate
Formula	C26 H32 B2 F8 Fe N12
Calculated formula	C26 H32 B2 F8 Fe N12
Title of publication	Tris(5-methylpyrazolyl)methane: Synthesis and Properties of Its Iron(II) Complex
Authors of publication	Margaret A. Goodman; Alexander Y. Nazarenko; Barbara J. Casavant; Zhanjie Li; William W. Brennessel; Michael J. DeMarco; Gen Long; M. Scott Goodman
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1084 - 1093
a	10.9589 ± 0.0014 Å
b	10.9589 ± 0.0014 Å
c	21.28 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	2213.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4328024.cif
179383	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 4/32/80.	4328024.cif
76968	2013-03-22	cif/ Adding structures of 4328024 via cif-deposit CGI script.	4328024.cif