Crystallography Open Database

Information card for entry 4350054

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Structure parameters

Formula	C30 H36 B2 Fe N6
Calculated formula	C30 H36 B2 Fe N6
SMILES	[BH3]C#[N][Fe]123([n]4ccccc4C[N]1(CC[N]3(Cc1cccc[n]21)Cc1ccccc1)Cc1ccccc1)[N]#C[BH3]
Title of publication	Investigation of SCO property–structural relationships in a family of mononuclear Fe(ii) complexes
Authors of publication	Chen, Xiu-Qin; Cai, You-De; Ye, Yi-Shan; Tong, Ming-Liang; Bao, Xin
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	8
Pages of publication	2194
a	9.1122 ± 0.001 Å
b	18.0717 ± 0.0016 Å
c	18.077 ± 0.0018 Å
α	90°
β	93.971 ± 0.004°
γ	90°
Cell volume	2969.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301841 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure.	4350054.cif
237963	2019-11-24	cif/ Adding structures of 4350049, 4350050, 4350051, 4350052, 4350053, 4350054, 4350055, 4350056 via cif-deposit CGI script.	4350054.cif