Crystallography Open Database

Information card for entry 2020293

2020292 << 2020293 >> 2020294

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Structure parameters

Chemical name	(Tris[4-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)-3-azabut-3-enyl]amine-κ<i>N</i>}iron(II) bis(tetrafluoridoborate) methanol monosolvate
Formula	C19 H28 B2 F8 Fe N10 O
Calculated formula	C19 H28 B2 F8 Fe N10 O
Title of publication	A novel crystal structure of {tris[4-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)-3-azabut-3-enyl]amine-κ<i>N</i>}iron(II) bis(tetrafluoridoborate) methanol monosolvate featuring a low-spin configuration
Authors of publication	Struch, Niklas; Schnakenburg, Gregor; Lützen, Arne
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	12
a	11.8634 ± 0.0007 Å
b	12.6803 ± 0.0006 Å
c	17.1975 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2587 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020293.cif
170210	2015-11-08	cif/ Adding structures of 2020293 via cif-deposit CGI script.	2020293.cif