Crystallography Open Database

Information card for entry 4326659

Preview

Coordinates	4326659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 F12 Fe2 O2 P2 S2
Calculated formula	C16 H20 F12 Fe2 O2 P2 S2
SMILES	C([Fe]123456([cH]7[cH]4[cH]3[cH]2[cH]17)[Fe]1234(C#[O])([cH]7[cH]4[cH]3[cH]2[cH]17)([S]5CC)[S]6CC)#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Self-Assembly and Redox Modulation of the Cavity Size of an Unusual Rectangular Iron Thiolate Aryldiisocyanide Metallocyclophane
Authors of publication	Pei-Chin Lin; Hsing-Yin Chen; Po-Yu Chen; Ming-Hsi Chiang; Michael Y. Chiang; Ting-Shen Kuo; Sodio C. N. Hsu
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10825 - 10834
a	10.236 ± 0.0002 Å
b	13.494 ± 0.0004 Å
c	17.629 ± 0.0004 Å
α	90°
β	90 ± 0.001°
γ	90°
Cell volume	2435 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
179369 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66.	4326659.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326659.cif
49433	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326659 via cif-deposit CGI script.	4326659.cif