Crystallography Open Database

Information card for entry 4081532

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Structure parameters

Formula	C32 H56 Fe N2
Calculated formula	C32 H56 Fe N2
SMILES	[Fe]12345678(N9[C]1(=[C]2([CH]3=[C]49C(C)(C)C)C(C)(C)C)C(C)(C)C)N1[C]5(=[C]6([CH]7=[C]81C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis and Reactivity of Sterically Encumbered Diazaferrocenes
Authors of publication	Kreye, Markus; Baabe, Dirk; Schweyen, Peter; Freytag, Matthias; Daniliuc, Constantin G.; Jones, Peter G.; Walter, Marc D.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	5887
a	16.968 ± 0.0002 Å
b	20.8368 ± 0.0002 Å
c	17.5847 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6217.23 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081532.cif
178704	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/15.	4081532.cif
89753	2013-11-10	cif/ Adding structures of 4081532, 4081533, 4081534 via cif-deposit CGI script.	4081532.cif