Crystallography Open Database

Information card for entry 7023079

Preview

Coordinates	7023079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 Br3 Fe2 N4 O2 P2
Calculated formula	C15 H27 Br3 Fe2 N4 O2 P2
SMILES	c1(cccc2[n]1[Fe](C(N2)=[O][Fe](Br)(Br)Br)(C#[O])([N]#CC)([P](C)(C)C)[P](C)(C)C)N
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	10.0743 ± 0.0003 Å
b	13.2511 ± 0.0003 Å
c	18.8476 ± 0.0005 Å
α	90°
β	92.46 ± 0.002°
γ	90°
Cell volume	2513.75 ± 0.12 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0351
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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.	7023079.cif
90423	2013-11-17	cif/ Adding structures of 7023072, 7023073, 7023074, 7023075, 7023076, 7023077, 7023078, 7023079 via cif-deposit CGI script.	7023079.cif