Crystallography Open Database

Information card for entry 4311286

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Structure parameters

Formula	C90 H174 Fe6 N12 O12 S6
Calculated formula	C90 H174 Fe6 N12 O12 S6
SMILES	C1C[N]2(CC[O]3[Fe]452([O]1[Fe]126([N](CC[O]42)(CCCCCCCCCC)CC[O]1[Fe]124([N](CC[O]61)(CC[O]4[Fe]146([N](CC[O]1[Fe]178([N](CC[O]41)(CC[O]8[Fe]143([N](CC[O]71)(CC[O]54)CCCCCCCCCC)N=C=S)CCCCCCCCCC)N=C=S)(CC[O]26)CCCCCCCCCC)N=C=S)CCCCCCCCCC)N=C=S)N=C=S)N=C=S)CCCCCCCCCC
Title of publication	Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns, Compartments, and 3D-Networks,
Authors of publication	Rolf W. Saalfrank; Christian Deutscher; Stefan Sperner; Takayuki Nakajima; Ayuk M. Ako; Eveline Uller; Frank Hampel; Frank W. Heinemann
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4372 - 4382
a	14.254 ± 0.003 Å
b	15.202 ± 0.003 Å
c	15.362 ± 0.003 Å
α	115.01 ± 0.03°
β	92.71 ± 0.03°
γ	111.09 ± 0.03°
Cell volume	2735.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4311286.cif
179151	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12.	4311286.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311286.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311286.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.	4311286.cif
2781	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311286 via cif-deposit CGI script.	4311286.cif