Crystallography Open Database

Information card for entry 4308870

Preview

Coordinates	4308870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H72 Fe4 N4 O3 S8
Calculated formula	C30 H72 Fe4 N4 O3 S8
SMILES	[Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]37)([S]9%10)([S]5%11)SC(C)(C)C)([S]48)SC(C)(C)C)SC(C)(C)C)SC(C)(C)C.[N+](CC(=O)N)(C)(C)C.[N+](CC(=O)N)(C)(C)C.O(CC)CC
Title of publication	N-H...S Hydrogen Bonds in a Ferredoxin Model
Authors of publication	Marc A. Walters; Cara L. Roche; Arnold L. Rheingold; Scott W. Kassel
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3777 - 3779
a	11.869 ± 0.0008 Å
b	24.1803 ± 0.0016 Å
c	17.5712 ± 0.0011 Å
α	90°
β	93.379 ± 0.001°
γ	90°
Cell volume	5034.1 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.0608
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179126 (current)	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 4/30/88.	4308870.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308870.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308870.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.	4308870.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308870.cif