Crystallography Open Database

Information card for entry 4308116

Preview

Coordinates	4308116.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C99 H101 Fe7 N8 O28
Calculated formula	C99 H101 Fe7 N8 O28
SMILES	C1(c2ccccc2)=[O][Fe]2345[N](C)(CC[N]2(C)C)CC[O]3[Fe]2367[O]=C(O[Fe]89%10([O]7[Fe]7%11%12([O]6[Fe]6([O]=C(O2)c2ccccc2)(OC(=[O]3)c2ccccc2)([O]=C(c2ccccc2)O6)[O]=C(c2ccccc2)O7)[O]2[Fe]3([O]8CC[N]9(C)CC[N]%10(C)C)([O]=C(O4)c4ccccc4)([O]=C(O[Fe]42([O]=C(O3)c2ccccc2)([O]=C(c2ccccc2)O4)OC(c2ccccc2)=[O]%11)c2ccccc2)[O]5%12)O1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
Title of publication	Diversity of New Structural Types in Polynuclear Iron Chemistry with a Tridentate N,N,O Ligand
Authors of publication	Rashmi Bagai; Saiti Datta; Amalia Betancur-Rodriguez; Khalil A. Abboud; Stephen Hill; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4535 - 4547
a	18.6028 ± 0.0014 Å
b	26.8523 ± 0.0014 Å
c	20.8083 ± 0.0013 Å
α	90°
β	103.879 ± 0.002°
γ	90°
Cell volume	10090.9 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0704
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308116.cif
179119	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81.	4308116.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308116.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308116.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308116.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308116.cif