Crystallography Open Database

Information card for entry 7117712

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Structure parameters

Formula	C36 H34 N2 O2
Calculated formula	C36 H34 N2 O2
SMILES	C1(c2c(C=Cc3c1cccc3)cccc2)/N=C/C=N/C1c2c(C=Cc3c1cccc3)cccc2.COCCOC
Title of publication	Low-valent iron: an Fe(I) ate compound as a building block for a linear trinuclear Fe cluster
Authors of publication	C. Lichtenberg; L. Viciu; M. Vogt; R. E. Rodriguez-Lugo; M. Adelhardt; J. Sutter; M. M. Khusniyarov; K. Meyer; B. de Bruin; E. Billd; H. Grutzmacher
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13890
a	8.9045 ± 0.0008 Å
b	8.871 ± 0.0008 Å
c	17.5783 ± 0.0016 Å
α	90°
β	96.259 ± 0.002°
γ	90°
Cell volume	1380.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117712.cif
153827	2015-08-31	cif/ Adding structures of 7117706, 7117707, 7117708, 7117709, 7117710, 7117711, 7117712 via cif-deposit CGI script.	7117712.cif