Crystallography Open Database

Information card for entry 7100043

Preview

Coordinates	7100043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Br Cl Fe2 N O10 S2
Calculated formula	C15 H11 Br Cl Fe2 N O10 S2
SMILES	[NH+]1(Cc2c(Br)cccc2)C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[O-]
Title of publication	Spectroscopic and crystallographic evidence for the N-protonated Fe^I^Fe^I^ azadithiolate complex related to the active site of Fe-only hydrogenases
Authors of publication	Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Li, Guanghua; Åkermark, Björn; Sun, Licheng
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2005
Journal issue	25
Pages of publication	3221 - 3223
a	22.953 ± 0.01 Å
b	6.611 ± 0.003 Å
c	15.033 ± 0.006 Å
α	90°
β	104.63 ± 0.03°
γ	90°
Cell volume	2207.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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