Crystallography Open Database

Information card for entry 4130312

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Structure parameters

Formula	C27 H38 Cl2 Fe N24 O9
Calculated formula	C27 H38 Cl2 Fe N24 O9
SMILES	[Fe]123([n]4nc(N)nnc4n4[n]1c(C)cc4C)([n]1nc(N)nnc1n1[n]2c(C)cc1C)[n]1nc(N)nnc1n1[n]3c(C)cc1C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N#CC.N#CC.N#CC
Title of publication	Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes.
Authors of publication	Myers, Thomas W.; Bjorgaard, Josiah A.; Brown, Kathryn E.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Tretiak, Sergei; Veauthier, Jacqueline M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	13
Pages of publication	4685 - 4692
a	19.1 ± 0.05 Å
b	13.96 ± 0.04 Å
c	16.03 ± 0.06 Å
α	90°
β	109.165 ± 0.006°
γ	90°
Cell volume	4037 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0656
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1124
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130312.cif
240791	2019-11-25	cif/ Adding structures of 4130310, 4130311, 4130312, 4130313 via cif-deposit CGI script.	4130312.cif