Crystallography Open Database

Information card for entry 7023075

Preview

Coordinates	7023075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H30 Br6 Fe3 N4 O P2
Calculated formula	C14 H30 Br6 Fe3 N4 O P2
SMILES	C(C)#[N][Fe]([N]#CC)([N]#CC)([N]#CC)([P](C)(C)C)[P](C)(C)C.O([Fe](Br)(Br)Br)[Fe](Br)(Br)Br
Title of publication	Ferracyclic carbamoyl complexes related to the active site of [Fe]-hydrogenase.
Authors of publication	Turrell, Peter J.; Hill, Amanda D.; Ibrahim, Saad K.; Wright, Joseph A.; Pickett, Christopher J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	22
Pages of publication	8140 - 8146
a	10.1505 ± 0.0003 Å
b	12.4119 ± 0.0004 Å
c	13.18 ± 0.0004 Å
α	90°
β	110.162 ± 0.002°
γ	90°
Cell volume	1558.76 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
179935 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/30.	7023075.cif
90423	2013-11-17	cif/ Adding structures of 7023072, 7023073, 7023074, 7023075, 7023076, 7023077, 7023078, 7023079 via cif-deposit CGI script.	7023075.cif